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

• ChemBase编号: 436466
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(N1CCC(CNC(=O)C)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H30N2O3/c1-15(23)21-14-17-8-11-22(12-9-17)19(24)18-6-4-5-16(13-18)7-10-20(2,3)25/h4-6,13,17,25H,7-12,14H2,1-3H3,(H,21,23)
• InChIKey: RIEVSASESFDFMS-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}methyl)acetamide
• IUPAC传统名: N-({1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-4-yl}methyl)acetamide
• 别名: N-({1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-piperidinyl}methyl)acetamide

理论计算性质

Provided by Chembridge

• Log P: 0.29
• LOG S: -3.28
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 99.8023 cm^3
• 极化性: 38.12304 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.17877
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4248949
• LogD (pH = 7.4): 1.4248952
• Log P: 1.4248952