1-{[(1-cycloheptylpiperidin-3-yl)carbamoyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 349697
• 分子式: C20H36N4O2
• 平均质量: 364.52544
• 单一同位素质量: 364.28382641
• SMILES: N1(CC(NC(=O)CN2CCC(C(=O)N)CC2)CCC1)C1CCCCCC1
• Canonical SMILES: O=C(NC1CCCN(C1)C1CCCCCC1)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C20H36N4O2/c21-20(26)16-9-12-23(13-10-16)15-19(25)22-17-6-5-11-24(14-17)18-7-3-1-2-4-8-18/h16-18H,1-15H2,(H2,21,26)(H,22,25)
• InChIKey: DUCQIYFPTQXFAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(1-cycloheptylpiperidin-3-yl)carbamoyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{[(1-cycloheptylpiperidin-3-yl)carbamoyl]methyl}piperidine-4-carboxamide
• 别名: 1-{2-[(1-cycloheptyl-3-piperidinyl)amino]-2-oxoethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.55417
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9555745
• LogD (pH = 7.4): -1.2233114
• Log P: 1.0791025
• 摩尔折射率: 103.8412 cm^3
• 极化性: 40.849953 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.66
• LOG S: -0.81
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5