(3R,4R)-4-cyclobutyl-1-(4-methanesulfonylbenzoyl)-3-methylpiperidin-4-ol

• ChemBase编号: 730377
• 分子式: C18H25NO4S
• 平均质量: 351.4604
• 单一同位素质量: 351.15042929
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)C)cc2)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)C(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H25NO4S/c1-13-12-19(11-10-18(13,21)15-4-3-5-15)17(20)14-6-8-16(9-7-14)24(2,22)23/h6-9,13,15,21H,3-5,10-12H2,1-2H3/t13-,18+/m1/s1
• InChIKey: GRFUDNMTFNMTMU-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-1-(4-methanesulfonylbenzoyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-1-(4-methanesulfonylbenzoyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-3-methyl-1-[4-(methylsulfonyl)benzoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.279445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0578445
• LogD (pH = 7.4): 1.0578445
• Log P: 1.0578446
• 摩尔折射率: 93.5067 cm^3
• 极化性: 36.74162 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.35
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 3