3-[(3R,4S)-1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid

• ChemBase编号: 717769
• 分子式: C18H26ClFN2O3
• 平均质量: 372.8620432
• 单一同位素质量: 372.1615986
• SMILES: c1(c(cc(cc1Cl)CN1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O)F)OC
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN1CC[C@@H]([C@@H](C1)CCC(=O)O)N(C)C
• InChI: InChI=1S/C18H26ClFN2O3/c1-21(2)16-6-7-22(11-13(16)4-5-17(23)24)10-12-8-14(19)18(25-3)15(20)9-12/h8-9,13,16H,4-7,10-11H2,1-3H3,(H,23,24)/t13-,16+/m1/s1
• InChIKey: FYEPLWFXWUNCQK-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-(3-chloro-5-fluoro-4-methoxybenzyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.894037
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.72892475
• LogD (pH = 7.4): -0.16706492
• Log P: -0.15739214
• 摩尔折射率: 96.82 cm^3
• 极化性: 37.543095 Å^3

Provided by Chembridge

• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -5.61