1-{4-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidine-1-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 636882
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)c2ccc(C(=O)C)cc2)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C19H28N2O3/c1-14(23)15-6-8-16(9-7-15)19(24)21-11-10-18(20(2)3)17(13-21)5-4-12-22/h6-9,17-18,22H,4-5,10-13H2,1-3H3/t17-,18+/m1/s1
• InChIKey: SWOHLJXKQANPTG-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.815887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6660295
• LogD (pH = 7.4): -1.7038879
• Log P: 0.78747416
• 摩尔折射率: 96.3308 cm^3
• 极化性: 36.727123 Å^3
• 极化表面积: 60.85 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: 0.2
• LOG S: -3.1
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6