(3S,4R)-1-[4-(hydroxymethyl)benzoyl]-4-methyl-3-(2-methylpropyl)piperidin-4-ol

• ChemBase编号: 524396
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: N1(C(=O)c2ccc(cc2)CO)C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CC[C@@]([C@H](C1)CC(C)C)(C)O
• InChI: InChI=1S/C18H27NO3/c1-13(2)10-16-11-19(9-8-18(16,3)22)17(21)15-6-4-14(12-20)5-7-15/h4-7,13,16,20,22H,8-12H2,1-3H3/t16-,18+/m0/s1
• InChIKey: UMPZOVDGEHQAJH-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[4-(hydroxymethyl)benzoyl]-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-1-[4-(hydroxymethyl)benzoyl]-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• 别名: (3S*,4R*)-1-[4-(hydroxymethyl)benzoyl]-3-isobutyl-4-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.488566
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7580045
• LogD (pH = 7.4): 1.7580047
• Log P: 1.7580047
• 摩尔折射率: 88.2752 cm^3
• 极化性: 33.919743 Å^3
• 极化表面积: 60.77 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: 1.25
• LOG S: -2.5
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4