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

• ChemBase编号: 527581
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: N(C(=O)CNC)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CNCC(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C23H32N4O/c1-19-6-3-4-8-22(19)18-26-12-9-20(10-13-26)16-27(23(28)15-24-2)17-21-7-5-11-25-14-21/h3-8,11,14,20,24H,9-10,12-13,15-18H2,1-2H3
• InChIKey: DZNOVZPKQKSMKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.08
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8

JChem

• 质子供体: 1
• LogD (pH = 5.5): -4.182788
• LogD (pH = 7.4): -1.075563
• Log P: 2.1576164
• 摩尔折射率: 114.7722 cm^3
• 极化性: 44.595295 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4