1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 659921
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N1C[C@H](C[C@@H](C1)CO)CN(C)C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C20H29N3O2S/c1-21(2)9-15-8-16(13-24)11-23(10-15)20(25)14-26-19-12-22(3)18-7-5-4-6-17(18)19/h4-7,12,15-16,24H,8-11,13-14H2,1-3H3/t15-,16+/m1/s1
• InChIKey: NLYYDYKLIOQSIE-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.429906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.154338
• LogD (pH = 7.4): -0.86611724
• Log P: 1.2297745
• 摩尔折射率: 109.1197 cm^3
• 极化性: 43.236324 Å^3
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.5
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 6