1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 512330
• 分子式: C21H31N3O2S
• 平均质量: 389.55474
• 单一同位素质量: 389.21369825
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N1C[C@H]([C@H](CC1)N(C)C)CCCO)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C21H31N3O2S/c1-22(2)18-10-11-24(13-16(18)7-6-12-25)21(26)15-27-20-14-23(3)19-9-5-4-8-17(19)20/h4-5,8-9,14,16,18,25H,6-7,10-13,15H2,1-3H3/t16-,18+/m1/s1
• InChIKey: XJECSXLVGHIOKN-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-[(1-methylindol-3-yl)sulfanyl]ethanone
• 别名: 3-((3R*,4S*)-4-(dimethylamino)-1-{[(1-methyl-1H-indol-3-yl)thio]acetyl}piperidin-3-yl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7639568
• LogD (pH = 7.4): -0.8018276
• Log P: 1.6895484
• 摩尔折射率: 113.6461 cm^3
• 极化性: 45.08091 Å^3
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.85
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 7