3-(hydroxymethyl)-N-[(4-methoxyphenyl)methyl]-3-(prop-2-en-1-yl)piperidine-1-carboxamide

• ChemBase编号: 865461
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(N1CC(CC=C)(CO)CCC1)NCc1ccc(cc1)OC
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C18H26N2O3/c1-3-9-18(14-21)10-4-11-20(13-18)17(22)19-12-15-5-7-16(23-2)8-6-15/h3,5-8,21H,1,4,9-14H2,2H3,(H,19,22)
• InChIKey: RZBPDLPJKHSAAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-N-[(4-methoxyphenyl)methyl]-3-(prop-2-en-1-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-(hydroxymethyl)-N-[(4-methoxyphenyl)methyl]-3-(prop-2-en-1-yl)piperidine-1-carboxamide
• 别名: 3-allyl-3-(hydroxymethyl)-N-(4-methoxybenzyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.81792
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.771714
• LogD (pH = 7.4): 1.7717142
• Log P: 1.7717142
• 摩尔折射率: 90.941 cm^3
• 极化性: 35.093113 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: 2.18
• LOG S: -3.38
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6