1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-3-(3-fluorophenyl)propan-1-one

• ChemBase编号: 489886
• 分子式: C19H29FN2O2
• 平均质量: 336.4441632
• 单一同位素质量: 336.2213064
• SMILES: N1(C(=O)CCc2cc(F)ccc2)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)CCc1cccc(c1)F
• InChI: InChI=1S/C19H29FN2O2/c1-21(2)18-10-11-22(14-16(18)6-4-12-23)19(24)9-8-15-5-3-7-17(20)13-15/h3,5,7,13,16,18,23H,4,6,8-12,14H2,1-2H3/t16-,18+/m1/s1
• InChIKey: RVOVIVDWAFWJRM-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]-3-(3-fluorophenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-3-(3-fluorophenyl)propan-1-one
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[3-(3-fluorophenyl)propanoyl]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): -1.6562427
• LogD (pH = 7.4): -0.6941136
• Log P: 1.7972627
• 摩尔折射率: 94.7968 cm^3
• 极化性: 36.54897 Å^3
• 极化表面积: 43.78 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: 1.89
• LOG S: -3.27
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7