2,4-dimethyl-N-(4-{4-[(pyridin-3-ylmethyl)amino]piperidin-1-yl}phenyl)benzamide

• ChemBase编号: 375831
• 分子式: C26H30N4O
• 平均质量: 414.5426
• 单一同位素质量: 414.2419616
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(NCc3cnccc3)CC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCc1cccnc1
• InChI: InChI=1S/C26H30N4O/c1-19-5-10-25(20(2)16-19)26(31)29-23-6-8-24(9-7-23)30-14-11-22(12-15-30)28-18-21-4-3-13-27-17-21/h3-10,13,16-17,22,28H,11-12,14-15,18H2,1-2H3,(H,29,31)
• InChIKey: WUCJJFIBEWBYAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-(4-{4-[(pyridin-3-ylmethyl)amino]piperidin-1-yl}phenyl)benzamide
• IUPAC传统名: 2,4-dimethyl-N-(4-{4-[(pyridin-3-ylmethyl)amino]piperidin-1-yl}phenyl)benzamide
• 别名: 2,4-dimethyl-N-(4-{4-[(3-pyridinylmethyl)amino]-1-piperidinyl}phenyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.943507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2041491
• LogD (pH = 7.4): 2.4504972
• Log P: 4.350576
• 摩尔折射率: 128.7146 cm^3
• 极化性: 48.17076 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.36
• LOG S: -5.92
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6