1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-3-(3,4-dimethylphenyl)propan-1-one

• ChemBase编号: 368019
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(C(=O)CCc2cc(c(cc2)C)C)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)CCc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H34N2O2/c1-16-7-8-18(14-17(16)2)9-10-21(25)23-12-11-20(22(3)4)19(15-23)6-5-13-24/h7-8,14,19-20,24H,5-6,9-13,15H2,1-4H3/t19-,20+/m1/s1
• InChIKey: PCYNAIHEOAYKGW-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-3-(3,4-dimethylphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-3-(3,4-dimethylphenyl)propan-1-one
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[3-(3,4-dimethylphenyl)propanoyl]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): -0.7721018
• LogD (pH = 7.4): 0.1900272
• Log P: 2.6814034
• 摩尔折射率: 104.6628 cm^3
• 极化性: 40.42925 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.08
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7