3-(3-hydroxy-3-methylbutyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]benzamide

• ChemBase编号: 380036
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C(=O)(NC1CCN(CC1)CCO)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: OCCN1CCC(CC1)NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H30N2O3/c1-19(2,24)9-6-15-4-3-5-16(14-15)18(23)20-17-7-10-21(11-8-17)12-13-22/h3-5,14,17,22,24H,6-13H2,1-2H3,(H,20,23)
• InChIKey: LSPLOEVWHUAEOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]benzamide
• 别名: N-[1-(2-hydroxyethyl)-4-piperidinyl]-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.858236
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7400801
• LogD (pH = 7.4): 0.025446476
• Log P: 1.0472981
• 摩尔折射率: 97.0054 cm^3
• 极化性: 37.216908 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.07
• LOG S: -2.55
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7