2-(4-methyl-1,4-diazepan-1-yl)-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)acetamide

• ChemBase编号: 560439
• 分子式: C24H40N4O
• 平均质量: 400.6006
• 单一同位素质量: 400.32021192
• SMILES: N1(CC(NC(=O)CN2CCN(CCC2)C)CCC1)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: CN1CCCN(CC1)CC(=O)NC1CCCN(C1)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C24H40N4O/c1-20(2)16-21-7-9-22(10-8-21)17-28-12-4-6-23(18-28)25-24(29)19-27-13-5-11-26(3)14-15-27/h7-10,20,23H,4-6,11-19H2,1-3H3,(H,25,29)
• InChIKey: OPKGDOVGIDARQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,4-diazepan-1-yl)-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)acetamide
• IUPAC传统名: 2-(4-methyl-1,4-diazepan-1-yl)-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)acetamide
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.69811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6420572
• LogD (pH = 7.4): 0.85931176
• Log P: 2.8902256
• 摩尔折射率: 122.3418 cm^3
• 极化性: 47.753933 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.95
• LOG S: -1.67
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6