1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-(3-fluoro-4-methylphenyl)ethan-1-one

• ChemBase编号: 766962
• 分子式: C19H29FN2O2
• 平均质量: 336.4441632
• 单一同位素质量: 336.2213064
• SMILES: N1(C(=O)Cc2cc(c(cc2)C)F)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C19H29FN2O2/c1-14-6-7-15(11-17(14)20)12-19(24)22-9-8-18(21(2)3)16(13-22)5-4-10-23/h6-7,11,16,18,23H,4-5,8-10,12-13H2,1-3H3/t16-,18+/m1/s1
• InChIKey: DHNNAGWVHCFKOW-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-(3-fluoro-4-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-(3-fluoro-4-methylphenyl)ethanone
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(3-fluoro-4-methylphenyl)acetyl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5873898
• LogD (pH = 7.4): -0.62526083
• Log P: 1.8661153
• 摩尔折射率: 95.237 cm^3
• 极化性: 36.47319 Å^3
• 极化表面积: 43.78 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: 1.84
• LOG S: -3.23
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6