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

• ChemBase编号: 781582
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H30N2O3/c1-15(23)21-13-17-7-5-11-22(14-17)19(24)18-8-4-6-16(12-18)9-10-20(2,3)25/h4,6,8,12,17,25H,5,7,9-11,13-14H2,1-3H3,(H,21,23)
• InChIKey: RUJNYLKORPUJDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.218915
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4664516
• LogD (pH = 7.4): 1.4664519
• Log P: 1.4664519
• 摩尔折射率: 99.7035 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.25
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6