1-cyclopentyl-N-[(1-propylpiperidin-3-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 545502
• 分子式: C20H37N3O
• 平均质量: 335.52728
• 单一同位素质量: 335.29366282
• SMILES: N1(CCC(C(=O)NCC2CN(CCC2)CCC)CC1)C1CCCC1
• Canonical SMILES: CCCN1CCCC(C1)CNC(=O)C1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H37N3O/c1-2-11-22-12-5-6-17(16-22)15-21-20(24)18-9-13-23(14-10-18)19-7-3-4-8-19/h17-19H,2-16H2,1H3,(H,21,24)
• InChIKey: OGZREDMETRJAQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[(1-propylpiperidin-3-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[(1-propylpiperidin-3-yl)methyl]piperidine-4-carboxamide
• 别名: 1-cyclopentyl-N-[(1-propylpiperidin-3-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.274809
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.391136
• LogD (pH = 7.4): -2.1174474
• Log P: 2.4430094
• 摩尔折射率: 100.945 cm^3
• 极化性: 39.648857 Å^3
• 极化表面积: 35.58 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: 2.93
• LOG S: -4.15
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6