1-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide

• ChemBase编号: 751629
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CCC3CCCC3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)CCC1CCCC1)NC1CC1
• InChI: InChI=1S/C22H37N3O2/c26-21(10-7-17-4-1-2-5-17)24-14-11-20(12-15-24)25-13-3-6-18(16-25)22(27)23-19-8-9-19/h17-20H,1-16H2,(H,23,27)
• InChIKey: ATKHAMDDYTVNBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• IUPAC传统名: 1-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• 别名: 1'-(3-cyclopentylpropanoyl)-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): -1.5136367
• LogD (pH = 7.4): -0.18780832
• Log P: 1.8572897
• 摩尔折射率: 107.6457 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.54
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6