N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 381446
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C(=O)(NCC1(CCN(CC1)C)O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CN1CCC(CC1)(O)CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H30N2O3/c1-18(2,23)8-7-15-5-4-6-16(13-15)17(22)20-14-19(24)9-11-21(3)12-10-19/h4-6,13,23-24H,7-12,14H2,1-3H3,(H,20,22)
• InChIKey: BDUNAWRRMGMHPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.21009
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9222748
• LogD (pH = 7.4): -0.1749516
• Log P: 0.9710668
• 摩尔折射率: 96.895 cm^3
• 极化性: 37.216915 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 3
• Log P: 0.76
• LOG S: -2.29
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6