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

• ChemBase编号: 562828
• 分子式: C29H41ClN4O3
• 平均质量: 529.11384
• 单一同位素质量: 528.28671887
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(Cl)ccc2)CCC(=O)NCCOC)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COCCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1OC)Cc1cccc(c1)Cl
• InChI: InChI=1S/C29H41ClN4O3/c1-36-19-13-31-29(35)11-10-24-22-32(21-23-6-5-7-25(30)20-23)14-12-26(24)33-15-17-34(18-16-33)27-8-3-4-9-28(27)37-2/h3-9,20,24,26H,10-19,21-22H2,1-2H3,(H,31,35)/t24-,26+/m0/s1
• InChIKey: JSUDUFQVFRYGOS-AZGAKELHSA-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-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-methoxyethyl)propanamide
• 别名: 3-{(3S*,4R*)-1-(3-chlorobenzyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.480434
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.43770507
• LogD (pH = 7.4): 2.0952535
• Log P: 3.544039
• 摩尔折射率: 150.9146 cm^3
• 极化性: 58.40244 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: 3.08
• LOG S: -4.31
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 9