[(1-cyclohexylpiperidin-3-yl)methyl](2,2-dimethylpropyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 327772
• 分子式: C23H39N3
• 平均质量: 357.57586
• 单一同位素质量: 357.31439826
• SMILES: N1(CC(CN(Cc2cnccc2)CC(C)(C)C)CCC1)C1CCCCC1
• Canonical SMILES: CC(CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1)(C)C
• InChI: InChI=1S/C23H39N3/c1-23(2,3)19-25(16-20-9-7-13-24-15-20)17-21-10-8-14-26(18-21)22-11-5-4-6-12-22/h7,9,13,15,21-22H,4-6,8,10-12,14,16-19H2,1-3H3
• InChIKey: JJGYTWFBKMUJGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclohexylpiperidin-3-yl)methyl](2,2-dimethylpropyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclohexylpiperidin-3-yl)methyl](2,2-dimethylpropyl)(pyridin-3-ylmethyl)amine
• 别名: N-[(1-cyclohexyl-3-piperidinyl)methyl]-2,2-dimethyl-N-(3-pyridinylmethyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3595915
• LogD (pH = 7.4): 0.8159079
• Log P: 4.647508
• 摩尔折射率: 111.7706 cm^3
• 极化性: 44.23336 Å^3
• 极化表面积: 19.37 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: 4.78
• LOG S: -2.75
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7