N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]acetamide

• ChemBase编号: 408970
• 分子式: C20H37N3O
• 平均质量: 335.52728
• 单一同位素质量: 335.29366282
• SMILES: N1(CC(CN(C(=O)C)CCN2CCCCC2)CCC1)C1CCCC1
• Canonical SMILES: CC(=O)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C20H37N3O/c1-18(24)22(15-14-21-11-5-2-6-12-21)16-19-8-7-13-23(17-19)20-9-3-4-10-20/h19-20H,2-17H2,1H3
• InChIKey: CJQCJHAGRMBOSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]acetamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]acetamide
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-N-[2-(1-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.133137
• LogD (pH = 7.4): -1.320797
• Log P: 2.16974
• 摩尔折射率: 101.0039 cm^3
• 极化性: 39.648857 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 3.01
• LOG S: -1.18
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6