4-(5-methylpyridin-2-yl)-1-(1,3,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-ol

• ChemBase编号: 739421
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1n(C)c2c(c1C)cccc2C
• InChI: InChI=1S/C23H27N3O2/c1-15-8-9-19(24-14-15)23(28)10-12-26(13-11-23)22(27)21-17(3)18-7-5-6-16(2)20(18)25(21)4/h5-9,14,28H,10-13H2,1-4H3
• InChIKey: XAONIXNEQMTBPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-(1,3,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-(1,3,7-trimethylindole-2-carbonyl)piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-[(1,3,7-trimethyl-1H-indol-2-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.069831
• LogD (pH = 7.4): 3.1866875
• Log P: 3.188421
• 摩尔折射率: 111.6117 cm^3
• 极化性: 43.22431 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.34
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2