(2S)-2-acetamido-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 668741
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: N(C(=O)[C@@H](NC(=O)C)C)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CC(=O)N[C@H](C(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C25H34N4O2/c1-19-7-4-5-9-24(19)18-28-13-10-22(11-14-28)16-29(17-23-8-6-12-26-15-23)25(31)20(2)27-21(3)30/h4-9,12,15,20,22H,10-11,13-14,16-18H2,1-3H3,(H,27,30)/t20-/m0/s1
• InChIKey: RIGFHMFHXCBYNS-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: (2S)-2-acetamido-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: N~2~-acetyl-N~1~-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N~1~-(3-pyridinylmethyl)-L-alaninamide

理论计算性质

JChem

• Acid pKa: 12.829874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2520775
• LogD (pH = 7.4): 0.30344215
• Log P: 2.1126468
• 摩尔折射率: 123.9353 cm^3
• 极化性: 47.94068 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.62
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8