N-{[1-(dimethylamino)cyclohexyl]methyl}-1-ethylpiperidin-3-amine

• ChemBase编号: 779778
• 分子式: C16H33N3
• 平均质量: 267.45332
• 单一同位素质量: 267.26744807
• SMILES: C1(N(C)C)(CNC2CN(CCC2)CC)CCCCC1
• Canonical SMILES: CCN1CCCC(C1)NCC1(CCCCC1)N(C)C
• InChI: InChI=1S/C16H33N3/c1-4-19-12-8-9-15(13-19)17-14-16(18(2)3)10-6-5-7-11-16/h15,17H,4-14H2,1-3H3
• InChIKey: WZJXXLGNDCGUET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethylamino)cyclohexyl]methyl}-1-ethylpiperidin-3-amine
• IUPAC传统名: N-{[1-(dimethylamino)cyclohexyl]methyl}-1-ethylpiperidin-3-amine
• 别名: N-{[1-(dimethylamino)cyclohexyl]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): -4.0134225
• LogD (pH = 7.4): -1.106304
• Log P: 2.3898222
• 摩尔折射率: 83.5952 cm^3
• 极化性: 33.36287 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: 3.59
• LOG S: -3.21
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 5