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

• ChemBase编号: 487547
• 分子式: C28H40N4O2
• 平均质量: 464.6428
• 单一同位素质量: 464.31512654
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)NCc2c(OC)cccc2)CCN(CC1)C
• Canonical SMILES: COc1ccccc1CNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)C)Cc1ccccc1
• InChI: InChI=1S/C28H40N4O2/c1-30-16-18-32(19-17-30)26-14-15-31(21-23-8-4-3-5-9-23)22-25(26)12-13-28(33)29-20-24-10-6-7-11-27(24)34-2/h3-11,25-26H,12-22H2,1-2H3,(H,29,33)/t25-,26+/m0/s1
• InChIKey: LVANFDASUQEWGC-IZZNHLLZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.632118
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7972524
• LogD (pH = 7.4): 0.39012122
• Log P: 2.8203228
• 摩尔折射率: 139.1804 cm^3
• 极化性: 54.414932 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.69
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 8