1-[1-(1,4-dimethyl-1H-indole-2-carbonyl)piperidin-4-yl]-3-methylbutan-1-ol

• ChemBase编号: 727796
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: c1(n(c2c(c1)c(ccc2)C)C)C(=O)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)c1cc2c(n1C)cccc2C)O)C
• InChI: InChI=1S/C21H30N2O2/c1-14(2)12-20(24)16-8-10-23(11-9-16)21(25)19-13-17-15(3)6-5-7-18(17)22(19)4/h5-7,13-14,16,20,24H,8-12H2,1-4H3
• InChIKey: HLWYVUZELLMTTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1,4-dimethyl-1H-indole-2-carbonyl)piperidin-4-yl]-3-methylbutan-1-ol
• IUPAC传统名: 1-[1-(1,4-dimethylindole-2-carbonyl)piperidin-4-yl]-3-methylbutan-1-ol
• 别名: 1-{1-[(1,4-dimethyl-1H-indol-2-yl)carbonyl]-4-piperidinyl}-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 14.93864
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4764442
• LogD (pH = 7.4): 3.4764442
• Log P: 3.4764442
• 摩尔折射率: 102.4664 cm^3
• 极化性: 40.217983 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: 2.43
• LOG S: -3.77
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 4