N-[(1-cyclopentylpiperidin-4-yl)methyl]cycloheptanamine

• ChemBase编号: 509372
• 分子式: C18H34N2
• 平均质量: 278.47596
• 单一同位素质量: 278.2721991
• SMILES: N1(CCC(CNC2CCCCCC2)CC1)C1CCCC1
• Canonical SMILES: C1CCCC(CC1)NCC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C18H34N2/c1-2-4-8-17(7-3-1)19-15-16-11-13-20(14-12-16)18-9-5-6-10-18/h16-19H,1-15H2
• InChIKey: CCSADCVVYVBUMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]cycloheptanamine
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]cycloheptanamine
• 别名: N-[(1-cyclopentylpiperidin-4-yl)methyl]cycloheptanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.8291833
• LogD (pH = 7.4): -2.072595
• Log P: 3.8930695
• 摩尔折射率: 86.9909 cm^3
• 极化性: 34.795853 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.96
• LOG S: -3.61
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 4