1-(furan-2-ylmethyl)-N-[(2-hydroxyphenyl)methyl]-N-methylpiperidine-3-carboxamide

• ChemBase编号: 401544
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N(Cc1c(O)cccc1)C
• Canonical SMILES: CN(C(=O)C1CCCN(C1)Cc1ccco1)Cc1ccccc1O
• InChI: InChI=1S/C19H24N2O3/c1-20(12-15-6-2-3-9-18(15)22)19(23)16-7-4-10-21(13-16)14-17-8-5-11-24-17/h2-3,5-6,8-9,11,16,22H,4,7,10,12-14H2,1H3
• InChIKey: YVWAOAFGSFNGEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[(2-hydroxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[(2-hydroxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-(2-hydroxybenzyl)-N-methylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.321524
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.69526166
• LogD (pH = 7.4): 1.0278391
• Log P: 1.919974
• 摩尔折射率: 93.4286 cm^3
• 极化性: 35.96493 Å^3
• 极化表面积: 56.92 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: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.08
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5