4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)piperidine-1-carboxamide

• ChemBase编号: 862926
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(N1CCC(Cc2ccc(cc2)OC)(CC1)CO)NCC=C
• Canonical SMILES: C=CCNC(=O)N1CCC(CC1)(CO)Cc1ccc(cc1)OC
• InChI: InChI=1S/C18H26N2O3/c1-3-10-19-17(22)20-11-8-18(14-21,9-12-20)13-15-4-6-16(23-2)7-5-15/h3-7,21H,1,8-14H2,2H3,(H,19,22)
• InChIKey: HQKDDQHXBHTHQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)piperidine-1-carboxamide
• 别名: N-allyl-4-(hydroxymethyl)-4-(4-methoxybenzyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.878462
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6158066
• LogD (pH = 7.4): 1.6158067
• Log P: 1.6158067
• 摩尔折射率: 91.095 cm^3
• 极化性: 35.01924 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 1.78
• LOG S: -2.98
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5