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

• ChemBase编号: 363695
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NC3CCCC3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NC1CCCC1
• InChI: InChI=1S/C20H33N3O2/c24-19(21-17-5-1-2-6-17)16-4-3-11-23(14-16)18-9-12-22(13-10-18)20(25)15-7-8-15/h15-18H,1-14H2,(H,21,24)
• InChIKey: XVSVWBLRDGODKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.724872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1468067
• LogD (pH = 7.4): -0.82097834
• Log P: 1.2241195
• 摩尔折射率: 98.4696 cm^3
• 极化性: 38.595695 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: 0.37
• LOG S: -2.92
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4