N-(3-cyclopentylpropyl)-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 549382
• 分子式: C20H37N3O
• 平均质量: 335.52728
• 单一同位素质量: 335.29366282
• SMILES: N1(CC(C(=O)NCCCC2CCCC2)CCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCCCC1CCCC1
• InChI: InChI=1S/C20H37N3O/c1-22-14-10-19(11-15-22)23-13-5-9-18(16-23)20(24)21-12-4-8-17-6-2-3-7-17/h17-19H,2-16H2,1H3,(H,21,24)
• InChIKey: DKHBSYPLWMBDOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopentylpropyl)-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-(3-cyclopentylpropyl)-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-(3-cyclopentylpropyl)-1'-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.26835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.78305
• LogD (pH = 7.4): -0.61551696
• Log P: 2.3436253
• 摩尔折射率: 100.809 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: 3.23
• LOG S: -2.73
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6