1-[(1-ethyl-1H-indol-4-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 367581
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: c12ccn(c1cccc2CN1CCC(CN2CCCC2)(CC1)O)CC
• Canonical SMILES: CCn1ccc2c1cccc2CN1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C21H31N3O/c1-2-24-13-8-19-18(6-5-7-20(19)24)16-22-14-9-21(25,10-15-22)17-23-11-3-4-12-23/h5-8,13,25H,2-4,9-12,14-17H2,1H3
• InChIKey: LCUJRBIUBRTCGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-indol-4-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[(1-ethylindol-4-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-[(1-ethyl-1H-indol-4-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.33044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.228977
• LogD (pH = 7.4): -1.6551062
• Log P: 2.2601588
• 摩尔折射率: 104.5065 cm^3
• 极化性: 41.663208 Å^3
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.14
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 5