N-[(4-hydroxyphenyl)methyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 751060
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: N1(C(CCC(=O)NCc2ccc(cc2)O)CCCC1)C
• Canonical SMILES: O=C(NCc1ccc(cc1)O)CCC1CCCCN1C
• InChI: InChI=1S/C16H24N2O2/c1-18-11-3-2-4-14(18)7-10-16(20)17-12-13-5-8-15(19)9-6-13/h5-6,8-9,14,19H,2-4,7,10-12H2,1H3,(H,17,20)
• InChIKey: XPZHKYGWIYIRFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyphenyl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[(4-hydroxyphenyl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-(4-hydroxybenzyl)-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.205729
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4421896
• LogD (pH = 7.4): -0.1561996
• Log P: 1.2131894
• 摩尔折射率: 80.6517 cm^3
• 极化性: 31.349993 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 1.36
• LOG S: -1.8
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5