1-(carbamoylmethyl)-N-(1-cycloheptylpiperidin-3-yl)piperidine-4-carboxamide

• ChemBase编号: 643054
• 分子式: C20H36N4O2
• 平均质量: 364.52544
• 单一同位素质量: 364.28382641
• SMILES: N1(CC(NC(=O)C2CCN(CC(=O)N)CC2)CCC1)C1CCCCCC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C20H36N4O2/c21-19(25)15-23-12-9-16(10-13-23)20(26)22-17-6-5-11-24(14-17)18-7-3-1-2-4-8-18/h16-18H,1-15H2,(H2,21,25)(H,22,26)
• InChIKey: QXQJGCZQDFIDAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-(1-cycloheptylpiperidin-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-(1-cycloheptylpiperidin-3-yl)piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-(1-cycloheptyl-3-piperidinyl)-4-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -0.74
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.54

JChem

• 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
• Acid pKa: 15.5981245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.128093
• LogD (pH = 7.4): -1.2388223
• Log P: 1.0791025