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

• ChemBase编号: 570078
• 分子式: C34H42ClFN4O2
• 平均质量: 593.1742832
• 单一同位素质量: 592.2980325
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccc(Cl)cc2)CCC(=O)NCCc2c(OC)cccc2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1ccccc1CCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C34H42ClFN4O2/c1-42-33-9-5-2-6-27(33)16-18-37-34(41)15-12-28-25-38(24-26-10-13-29(35)14-11-26)19-17-31(28)39-20-22-40(23-21-39)32-8-4-3-7-30(32)36/h2-11,13-14,28,31H,12,15-25H2,1H3,(H,37,41)/t28-,31+/m0/s1
• InChIKey: PXDHGVCFIXPMTN-QCENPCRXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.734668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9656875
• LogD (pH = 7.4): 4.451094
• Log P: 5.746851
• 摩尔折射率: 169.4551 cm^3
• 极化性: 65.11139 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 4.64
• LOG S: -6.59
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 10