[1-(1,3-dimethyl-1H-indole-2-carbonyl)-3-propylpiperidin-3-yl]methanol

• ChemBase编号: 589535
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(n(c2c(c1C)cccc2)C)C(=O)N1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)c1c(C)c2c(n1C)cccc2
• InChI: InChI=1S/C20H28N2O2/c1-4-10-20(14-23)11-7-12-22(13-20)19(24)18-15(2)16-8-5-6-9-17(16)21(18)3/h5-6,8-9,23H,4,7,10-14H2,1-3H3
• InChIKey: JMLDXNKRAFOIPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1,3-dimethyl-1H-indole-2-carbonyl)-3-propylpiperidin-3-yl]methanol
• IUPAC传统名: [1-(1,3-dimethylindole-2-carbonyl)-3-propylpiperidin-3-yl]methanol
• 别名: {1-[(1,3-dimethyl-1H-indol-2-yl)carbonyl]-3-propylpiperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.070453
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2288046
• LogD (pH = 7.4): 3.2288048
• Log P: 3.2288048
• 摩尔折射率: 97.8201 cm^3
• 极化性: 38.37389 Å^3
• 极化表面积: 45.47 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: 2.24
• LOG S: -3.51
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 4