(3R,4R)-4-amino-1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}piperidin-3-ol

• ChemBase编号: 551931
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)c2c(CCc3cc(OC)ccc3)cccc2)C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: COc1cccc(c1)CCc1ccccc1C(=O)N1CC[C@H]([C@@H](C1)O)N
• InChI: InChI=1S/C21H26N2O3/c1-26-17-7-4-5-15(13-17)9-10-16-6-2-3-8-18(16)21(25)23-12-11-19(22)20(24)14-23/h2-8,13,19-20,24H,9-12,14,22H2,1H3/t19-,20-/m1/s1
• InChIKey: NTGVJIDXYNKNED-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-amino-1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-amino-1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-amino-1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.219435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8075931
• LogD (pH = 7.4): 0.20070012
• Log P: 2.1708128
• 摩尔折射率: 102.2101 cm^3
• 极化性: 39.424706 Å^3
• 极化表面积: 75.79 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: 1.36
• LOG S: -2.95
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 5