2-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidine-1-carbonyl]-5-methylphenol

• ChemBase编号: 502587
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C(=O)(c1c(cc(cc1)C)O)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(cc1O)C
• InChI: InChI=1S/C18H28N2O3/c1-13-6-7-15(17(22)11-13)18(23)20-9-8-16(19(2)3)14(12-20)5-4-10-21/h6-7,11,14,16,21-22H,4-5,8-10,12H2,1-3H3/t14-,16+/m1/s1
• InChIKey: UZSXLTABUZAQQX-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidine-1-carbonyl]-5-methylphenol
• IUPAC传统名: 2-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidine-1-carbonyl]-5-methylphenol
• 别名: 2-{[(3R*,4S*)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]carbonyl}-5-methylphenol

理论计算性质

JChem

• Acid pKa: 8.268602
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.281618
• LogD (pH = 7.4): -0.0055854376
• Log P: 0.79486793
• 摩尔折射率: 92.9501 cm^3
• 极化性: 35.36414 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -1.62
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5