(3R,4R)-4-amino-1-[4-(4-propylphenyl)benzoyl]piperidin-3-ol

• ChemBase编号: 635749
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)c2ccc(c3ccc(cc3)CCC)cc2)C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: CCCc1ccc(cc1)c1ccc(cc1)C(=O)N1CC[C@H]([C@@H](C1)O)N
• InChI: InChI=1S/C21H26N2O2/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)21(25)23-13-12-19(22)20(24)14-23/h4-11,19-20,24H,2-3,12-14,22H2,1H3/t19-,20-/m1/s1
• InChIKey: PNPFIRHUACZTLR-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-amino-1-[4-(4-propylphenyl)benzoyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-amino-1-[4-(4-propylphenyl)benzoyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-amino-1-[(4'-propylbiphenyl-4-yl)carbonyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.219435
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.13650036
• LogD (pH = 7.4): 0.8717928
• Log P: 2.8419054
• 摩尔折射率: 100.7881 cm^3
• 极化性: 40.214066 Å^3
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.49
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 4