N-cycloheptyl-1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 358307
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NC3CCCCCC3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NC1CCCCCC1
• InChI: InChI=1S/C22H37N3O2/c26-21(23-19-7-3-1-2-4-8-19)18-6-5-13-25(16-18)20-11-14-24(15-12-20)22(27)17-9-10-17/h17-20H,1-16H2,(H,23,26)
• InChIKey: STTNIRJWNFKGEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-cycloheptyl-1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-cycloheptyl-1'-(cyclopropylcarbonyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.798531
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2576694
• LogD (pH = 7.4): 0.06815896
• Log P: 2.113257
• 摩尔折射率: 107.6716 cm^3
• 极化性: 42.276676 Å^3
• 极化表面积: 52.65 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: 1.49
• LOG S: -3.33
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4