N-[(1-cyclopentylpiperidin-4-yl)methyl]-1-ethylpiperidin-3-amine

• ChemBase编号: 412526
• 分子式: C18H35N3
• 平均质量: 293.4906
• 单一同位素质量: 293.28309814
• SMILES: N1(CCC(CNC2CN(CCC2)CC)CC1)C1CCCC1
• Canonical SMILES: CCN1CCCC(C1)NCC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C18H35N3/c1-2-20-11-5-6-17(15-20)19-14-16-9-12-21(13-10-16)18-7-3-4-8-18/h16-19H,2-15H2,1H3
• InChIKey: WCOBHBJVUXGATQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-1-ethylpiperidin-3-amine
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-1-ethylpiperidin-3-amine
• 别名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-1-ethylpiperidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.411708
• LogD (pH = 7.4): -3.307167
• Log P: 2.4902472
• 摩尔折射率: 91.3546 cm^3
• 极化性: 36.316013 Å^3
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -2.86
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 5