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

• ChemBase编号: 584229
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CCC(CC1)(CN1CCCC1)O
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C22H31N3O2/c1-15-12-16(2)19-18(13-15)17(3)20(23-19)21(26)25-10-6-22(27,7-11-25)14-24-8-4-5-9-24/h12-13,23,27H,4-11,14H2,1-3H3
• InChIKey: MXBFVUHSUGLGTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.870823
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9347545
• LogD (pH = 7.4): 0.167007
• Log P: 2.4965358
• 摩尔折射率: 110.1914 cm^3
• 极化性: 42.776165 Å^3
• 极化表面积: 59.57 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: 2.05
• LOG S: -3.65
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 3