3-[(3R,4S)-4-(dimethylamino)-1-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}piperidin-3-yl]propan-1-ol

• ChemBase编号: 702631
• 分子式: C22H38N2O2
• 平均质量: 362.54932
• 单一同位素质量: 362.29332847
• SMILES: c1(cc(c(cc1OC)C)CN1C[C@H]([C@H](CC1)N(C)C)CCCO)C(C)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1cc(C(C)C)c(cc1C)OC
• InChI: InChI=1S/C22H38N2O2/c1-16(2)20-13-19(17(3)12-22(20)26-6)15-24-10-9-21(23(4)5)18(14-24)8-7-11-25/h12-13,16,18,21,25H,7-11,14-15H2,1-6H3/t18-,21+/m1/s1
• InChIKey: BQNFZCJMLGXHQW-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[(5-isopropyl-4-methoxy-2-methylphenyl)methyl]piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-4-(dimethylamino)-1-(5-isopropyl-4-methoxy-2-methylbenzyl)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): -1.9322633
• LogD (pH = 7.4): 0.27931115
• Log P: 3.4739902
• 摩尔折射率: 111.2941 cm^3
• 极化性: 43.275814 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.7
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8