N-(1-cycloheptylpiperidin-3-yl)-2-(1-methylpiperidin-4-yl)acetamide

• ChemBase编号: 421014
• 分子式: C20H37N3O
• 平均质量: 335.52728
• 单一同位素质量: 335.29366282
• SMILES: N1(CC(NC(=O)CC2CCN(CC2)C)CCC1)C1CCCCCC1
• Canonical SMILES: CN1CCC(CC1)CC(=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C20H37N3O/c1-22-13-10-17(11-14-22)15-20(24)21-18-7-6-12-23(16-18)19-8-4-2-3-5-9-19/h17-19H,2-16H2,1H3,(H,21,24)
• InChIKey: DGINPQDJHXHVLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.16916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.874301
• LogD (pH = 7.4): -0.93981135
• Log P: 2.5966632
• 摩尔折射率: 100.5095 cm^3
• 极化性: 39.648857 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -2.69
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4