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

• ChemBase编号: 622787
• 分子式: C27H32N4O
• 平均质量: 428.56918
• 单一同位素质量: 428.25761166
• SMILES: C(=O)(N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)Cc1cccnc1
• InChI: InChI=1S/C27H32N4O/c1-22-6-2-3-9-26(22)21-30-14-10-23(11-15-30)19-31(20-25-8-5-13-29-18-25)27(32)16-24-7-4-12-28-17-24/h2-9,12-13,17-18,23H,10-11,14-16,19-21H2,1H3
• InChIKey: RQSYQGGSQMDTSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-2-(pyridin-3-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-2-(pyridin-3-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-2-(3-pyridinyl)-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.17992887
• LogD (pH = 7.4): 1.4554762
• Log P: 3.2658334
• 摩尔折射率: 129.2029 cm^3
• 极化性: 49.926422 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.57
• LOG S: -3.37
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8