N-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 434521
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S(=O)(=O)(NC1CCN(C(=O)c2cc(CCC(O)(C)C)ccc2)CC1)C
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C18H28N2O4S/c1-18(2,22)10-7-14-5-4-6-15(13-14)17(21)20-11-8-16(9-12-20)19-25(3,23)24/h4-6,13,16,19,22H,7-12H2,1-3H3
• InChIKey: BUIDNPXIQDOQEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-piperidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.524045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4593327
• LogD (pH = 7.4): 0.45930433
• Log P: 0.45933324
• 摩尔折射率: 98.5853 cm^3
• 极化性: 38.571575 Å^3
• 极化表面积: 86.71 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: 0.11
• LOG S: -3.29
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5