1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethan-1-one

• ChemBase编号: 587969
• 分子式: C21H34N2O2S
• 平均质量: 378.57186
• 单一同位素质量: 378.23409934
• SMILES: N1(C(=O)CSCc2cc(cc(c2)C)C)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)CSCc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H34N2O2S/c1-16-10-17(2)12-18(11-16)14-26-15-21(25)23-8-7-20(22(3)4)19(13-23)6-5-9-24/h10-12,19-20,24H,5-9,13-15H2,1-4H3/t19-,20+/m1/s1
• InChIKey: INRTYZLPEBJCAK-UXHICEINSA-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-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethanone
• 别名: 3-((3R*,4S*)-4-(dimethylamino)-1-{[(3,5-dimethylbenzyl)thio]acetyl}piperidin-3-yl)propan-1-ol

理论计算性质

Provided by Chembridge

• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.54

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 16.78565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.81674033
• LogD (pH = 7.4): 0.1453888
• Log P: 2.6367648
• 摩尔折射率: 112.4819 cm^3
• 极化性: 43.490494 Å^3
• 极化表面积: 43.78 Å^2