pyridin-2-yl[1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-yl]methanol

• ChemBase编号: 764715
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C23H27N3O2/c1-14-7-8-15(2)20-19(14)16(3)21(25-20)23(28)26-12-9-17(10-13-26)22(27)18-6-4-5-11-24-18/h4-8,11,17,22,25,27H,9-10,12-13H2,1-3H3
• InChIKey: PFBQNTSGLQSHNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pyridin-2-yl[1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-yl]methanol
• IUPAC传统名: pyridin-2-yl[1-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-yl]methanol
• 别名: 2-pyridinyl{1-[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 13.464151
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3597906
• LogD (pH = 7.4): 3.4084938
• Log P: 3.4091547
• 摩尔折射率: 111.2385 cm^3
• 极化性: 43.305485 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.38
• LOG S: -1.83
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3