3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide

• ChemBase编号: 642742
• 分子式: C34H43ClN4O3
• 平均质量: 591.18322
• 单一同位素质量: 590.30236894
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(Cl)ccc2)CCC(=O)NCc2ccc(cc2)OC)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1OC)Cc1cccc(c1)Cl
• InChI: InChI=1S/C34H43ClN4O3/c1-41-30-13-10-26(11-14-30)23-36-34(40)15-12-28-25-37(24-27-6-5-7-29(35)22-27)17-16-31(28)38-18-20-39(21-19-38)32-8-3-4-9-33(32)42-2/h3-11,13-14,22,28,31H,12,15-21,23-25H2,1-2H3,(H,36,40)/t28-,31+/m0/s1
• InChIKey: LCSGFXWGJVHZAT-QCENPCRXSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
• 别名: 3-{(3S*,4R*)-1-(3-chlorobenzyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}-N-(4-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.285684
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1760724
• LogD (pH = 7.4): 3.7090309
• Log P: 5.1578164
• 摩尔折射率: 170.9469 cm^3
• 极化性: 66.13857 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.73
• LOG S: -5.81
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 9