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

• ChemBase编号: 706323
• 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)Cc1ccncc1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)Cc1ccncc1
• InChI: InChI=1S/C27H32N4O/c1-22-5-2-3-7-26(22)21-30-15-10-24(11-16-30)19-31(20-25-6-4-12-29-18-25)27(32)17-23-8-13-28-14-9-23/h2-9,12-14,18,24H,10-11,15-17,19-21H2,1H3
• InChIKey: ONNMMGYWZPLVKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-2-(pyridin-4-yl)acetamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-2-(pyridin-4-yl)acetamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-2-(4-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): -0.21221872
• LogD (pH = 7.4): 1.4549389
• Log P: 3.2658334
• 摩尔折射率: 129.2029 cm^3
• 极化性: 49.926205 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