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

• ChemBase编号: 405820
• 分子式: C29H42N4O
• 平均质量: 462.66998
• 单一同位素质量: 462.33586198
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(NCC3CN(C(C)C)CCC3)CC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCC1CCCN(C1)C(C)C
• InChI: InChI=1S/C29H42N4O/c1-21(2)33-15-5-6-24(20-33)19-30-25-13-16-32(17-14-25)27-10-8-26(9-11-27)31-29(34)28-12-7-22(3)18-23(28)4/h7-12,18,21,24-25,30H,5-6,13-17,19-20H2,1-4H3,(H,31,34)
• InChIKey: VFELWTDOWNHJFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-{4-[4-({[1-(propan-2-yl)piperidin-3-yl]methyl}amino)piperidin-1-yl]phenyl}benzamide
• IUPAC传统名: N-[4-(4-{[(1-isopropylpiperidin-3-yl)methyl]amino}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide
• 别名: N-[4-(4-{[(1-isopropyl-3-piperidinyl)methyl]amino}-1-piperidinyl)phenyl]-2,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 14.943535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.89181983
• LogD (pH = 7.4): 1.1299871
• Log P: 5.146122
• 摩尔折射率: 145.5966 cm^3
• 极化性: 55.022 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.34
• LOG S: -5.94
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 6