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

• ChemBase编号: 755184
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(C(=O)CCc2c(C)cccc2)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)CCc1ccccc1C
• InChI: InChI=1S/C20H32N2O2/c1-16-7-4-5-8-17(16)10-11-20(24)22-13-12-19(21(2)3)18(15-22)9-6-14-23/h4-5,7-8,18-19,23H,6,9-15H2,1-3H3/t18-,19+/m1/s1
• InChIKey: ZMERBMUFUBTZMM-MOPGFXCFSA-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-(2-methylphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[3-(2-methylphenyl)propanoyl]piperidin-3-yl}propan-1-ol

理论计算性质

Provided by Chembridge

• Log P: 2.3
• LOG S: -3.59
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 99.6216 cm^3
• 极化性: 38.663982 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
• Acid pKa: 16.78565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2855232
• LogD (pH = 7.4): -0.32339418
• Log P: 2.167982