N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]cyclopent-1-ene-1-carboxamide

• ChemBase编号: 539440
• 分子式: C24H41N3O
• 平均质量: 387.60184
• 单一同位素质量: 387.32496295
• SMILES: C(=O)(N(CC1CN(C2CCCC2)CCC1)CCN1CCCCC1)C1=CCCC1
• Canonical SMILES: O=C(C1=CCCC1)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C24H41N3O/c28-24(22-10-2-3-11-22)27(18-17-25-14-6-1-7-15-25)20-21-9-8-16-26(19-21)23-12-4-5-13-23/h10,21,23H,1-9,11-20H2
• InChIKey: DVLAEVFONRUNEH-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]cyclopent-1-ene-1-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]cyclopent-1-ene-1-carboxamide
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-N-[2-(1-piperidinyl)ethyl]-1-cyclopentene-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5409489
• LogD (pH = 7.4): 0.2581187
• Log P: 3.6890612
• 摩尔折射率: 118.481 cm^3
• 极化性: 46.054787 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.69
• LOG S: -3.37
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7