1-(1-cyclopentanecarbonylpiperidin-4-yl)-N-cyclopropylpiperidine-3-carboxamide

• ChemBase编号: 823756
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: C(=O)(C1CN(C2CCN(C(=O)C3CCCC3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CCCC1)NC1CC1
• InChI: InChI=1S/C20H33N3O2/c24-19(21-17-7-8-17)16-6-3-11-23(14-16)18-9-12-22(13-10-18)20(25)15-4-1-2-5-15/h15-18H,1-14H2,(H,21,24)
• InChIKey: HHCAYJNLXZXMDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopentanecarbonylpiperidin-4-yl)-N-cyclopropylpiperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopentanecarbonylpiperidin-4-yl)-N-cyclopropylpiperidine-3-carboxamide
• 别名: 1'-(cyclopentylcarbonyl)-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.636749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.146807
• 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: -2.63
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4