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

• ChemBase编号: 616557
• 分子式: C22H39N3O
• 平均质量: 361.56456
• 单一同位素质量: 361.30931288
• SMILES: C(=O)(N(CC1CN(C2CCCC2)CCC1)CCN1CCCCC1)C1CC1
• Canonical SMILES: O=C(N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1)C1CC1
• InChI: InChI=1S/C22H39N3O/c26-22(20-10-11-20)25(16-15-23-12-4-1-5-13-23)18-19-7-6-14-24(17-19)21-8-2-3-9-21/h19-21H,1-18H2
• InChIKey: AQKRTEXOSLZYGA-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]cyclopropanecarboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]cyclopropanecarboxamide
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-N-[2-(1-piperidinyl)ethyl]cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.230016
• LogD (pH = 7.4): -0.4010754
• Log P: 2.949536
• 摩尔折射率: 108.4031 cm^3
• 极化性: 42.603836 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: 3.37
• LOG S: -1.94
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7