(1H-imidazol-4-ylmethyl)({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 314273
• 分子式: C24H31N5
• 平均质量: 389.53644
• 单一同位素质量: 389.25794602
• SMILES: n1c(c[nH]c1)CN(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(Cc1nc[nH]c1)Cc1cccnc1
• InChI: InChI=1S/C24H31N5/c1-20-5-2-3-7-23(20)17-28-11-8-21(9-12-28)15-29(18-24-14-26-19-27-24)16-22-6-4-10-25-13-22/h2-7,10,13-14,19,21H,8-9,11-12,15-18H2,1H3,(H,26,27)
• InChIKey: NOMYBKRKTHRZRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9086485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.933626
• LogD (pH = 7.4): 0.77634966
• Log P: 3.1097465
• 摩尔折射率: 119.4119 cm^3
• 极化性: 46.128246 Å^3
• 极化表面积: 48.05 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: 2.99
• LOG S: -2.56
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 8