1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(1H-indol-1-yl)ethan-1-one

• ChemBase编号: 383007
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: n1(ccc2c1cccc2)CC(=O)N1C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)Cn1ccc2c1cccc2
• InChI: InChI=1S/C21H29N3O3/c25-16-18-11-17(12-22-7-9-27-10-8-22)13-24(14-18)21(26)15-23-6-5-19-3-1-2-4-20(19)23/h1-6,17-18,25H,7-16H2/t17-,18+/m1/s1
• InChIKey: VJPKCGBZJCDTDL-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(1H-indol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(indol-1-yl)ethanone
• 别名: [(3S*,5R*)-1-(1H-indol-1-ylacetyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0809715
• LogD (pH = 7.4): 0.4509439
• Log P: 0.6943908
• 摩尔折射率: 105.2877 cm^3
• 极化性: 42.059177 Å^3
• 极化表面积: 57.94 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: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -3.15
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 5