N-(1-cycloheptylpiperidin-3-yl)-2-(4-methyl-1,4-diazepan-1-yl)acetamide

• ChemBase编号: 771814
• 分子式: C20H38N4O
• 平均质量: 350.54192
• 单一同位素质量: 350.30456186
• SMILES: N1(CC(NC(=O)CN2CCN(CCC2)C)CCC1)C1CCCCCC1
• Canonical SMILES: CN1CCCN(CC1)CC(=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C20H38N4O/c1-22-11-7-12-23(15-14-22)17-20(25)21-18-8-6-13-24(16-18)19-9-4-2-3-5-10-19/h18-19H,2-17H2,1H3,(H,21,25)
• InChIKey: COZPDUICPBBXNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-2-(4-methyl-1,4-diazepan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.89927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.633644
• LogD (pH = 7.4): -1.6198819
• Log P: 1.7200139
• 摩尔折射率: 104.5526 cm^3
• 极化性: 41.17377 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -0.74
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4