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

• ChemBase编号: 521741
• 分子式: C23H43N3
• 平均质量: 361.60762
• 单一同位素质量: 361.34569839
• SMILES: N1(CC(CN(CCN2CCCCC2)C2CCCC2)CCC1)C1CCCC1
• Canonical SMILES: C1CCN(CC1)CCN(C1CCCC1)CC1CCCN(C1)C1CCCC1
• InChI: InChI=1S/C23H43N3/c1-6-14-24(15-7-1)17-18-26(23-12-4-5-13-23)20-21-9-8-16-25(19-21)22-10-2-3-11-22/h21-23H,1-20H2
• InChIKey: IHCUBSZHEJTOSI-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]cyclopentanamine
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]cyclopentanamine
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-N-[2-(1-piperidinyl)ethyl]cyclopentanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.488161
• LogD (pH = 7.4): -0.34361383
• Log P: 4.2975473
• 摩尔折射率: 113.1459 cm^3
• 极化性: 44.808113 Å^3
• 极化表面积: 9.72 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: 4.99
• LOG S: -2.12
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 7