(2,6-dimethylhept-5-en-1-yl)(ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine

• ChemBase编号: 618377
• 分子式: C23H45N3
• 平均质量: 363.6235
• 单一同位素质量: 363.36134846
• SMILES: N1(C2CCN(CC2)C)CCC(CN(CC(CCC=C(C)C)C)CC)CC1
• Canonical SMILES: CCN(CC1CCN(CC1)C1CCN(CC1)C)CC(CCC=C(C)C)C
• InChI: InChI=1S/C23H45N3/c1-6-25(18-21(4)9-7-8-20(2)3)19-22-10-16-26(17-11-22)23-12-14-24(5)15-13-23/h8,21-23H,6-7,9-19H2,1-5H3
• InChIKey: HDACZKCVBJCJAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,6-dimethylhept-5-en-1-yl)(ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• IUPAC传统名: (2,6-dimethylhept-5-en-1-yl)(ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• 别名: (2,6-dimethyl-5-hepten-1-yl)ethyl[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.654654
• LogD (pH = 7.4): -2.2814863
• Log P: 3.9652078
• 摩尔折射率: 118.0037 cm^3
• 极化性: 46.056004 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.34
• LOG S: -2.56
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 8