3-[(3R,4S)-4-(dimethylamino)-1-(2-ethylbenzoyl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 354763
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C(=O)c2c(CC)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)c1ccccc1CC
• InChI: InChI=1S/C19H30N2O2/c1-4-15-8-5-6-10-17(15)19(23)21-12-11-18(20(2)3)16(14-21)9-7-13-22/h5-6,8,10,16,18,22H,4,7,9,11-14H2,1-3H3/t16-,18+/m1/s1
• InChIKey: ZVYPYQVMCVZCQQ-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-(2-ethylbenzoyl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(2-ethylbenzoyl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-4-(dimethylamino)-1-(2-ethylbenzoyl)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): -1.265687
• LogD (pH = 7.4): -0.30354542
• Log P: 2.1878166
• 摩尔折射率: 95.5702 cm^3
• 极化性: 36.600056 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: 1.31
• LOG S: -2.64
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6