1-[(1-methyl-1H-indol-2-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 636178
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(n(c2c(c1)cccc2)C)CN1CC(CN2CCCCC2)(CC1)O
• Canonical SMILES: Cn1c(CN2CCC(C2)(O)CN2CCCCC2)cc2c1cccc2
• InChI: InChI=1S/C20H29N3O/c1-21-18(13-17-7-3-4-8-19(17)21)14-23-12-9-20(24,16-23)15-22-10-5-2-6-11-22/h3-4,7-8,13,24H,2,5-6,9-12,14-16H2,1H3
• InChIKey: CTOJFVZSMPMTPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-indol-2-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: 1-[(1-methylindol-2-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• 别名: 1-[(1-methyl-1H-indol-2-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.001873
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8247247
• LogD (pH = 7.4): -0.43247297
• Log P: 2.207961
• 摩尔折射率: 99.371 cm^3
• 极化性: 39.817295 Å^3
• 极化表面积: 31.64 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: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -2.94
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 4