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

• ChemBase编号: 565641
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C(=O)(c1c(cc(cc1)C)OC)N1C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1ccc(cc1OC)C
• InChI: InChI=1S/C19H30N2O3/c1-14-7-8-16(18(12-14)24-4)19(23)21-10-9-17(20(2)3)15(13-21)6-5-11-22/h7-8,12,15,17,22H,5-6,9-11,13H2,1-4H3/t15-,17+/m1/s1
• InChIKey: IDBQIXDFGYGKGB-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-(2-methoxy-4-methylbenzoyl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(2-methoxy-4-methylbenzoyl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-4-(dimethylamino)-1-(2-methoxy-4-methylbenzoyl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8679268
• LogD (pH = 7.4): -0.9057853
• Log P: 1.5855768
• 摩尔折射率: 97.4324 cm^3
• 极化性: 37.27601 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.54
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6