1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(1-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 373014
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N1C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C22H31N3O2/c1-23-15-19(20-6-2-3-7-21(20)23)11-22(27)25-13-17(10-18(14-25)16-26)12-24-8-4-5-9-24/h2-3,6-7,15,17-18,26H,4-5,8-14,16H2,1H3/t17-,18-/m1/s1
• InChIKey: DETVTAKWXUAFMF-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(1-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(1-methylindol-3-yl)ethanone
• 别名: [(3R*,5R*)-1-[(1-methyl-1H-indol-3-yl)acetyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9179989
• LogD (pH = 7.4): -0.6694933
• Log P: 1.4784536
• 摩尔折射率: 108.9772 cm^3
• 极化性: 43.14243 Å^3
• 极化表面积: 48.71 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: 1.81
• LOG S: -4.15
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 5