1-(furan-2-ylmethyl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 850645
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(nc(cc1C)C)OC)CNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)C1CCCN(C1)Cc1ccco1)C
• InChI: InChI=1S/C20H27N3O3/c1-14-10-15(2)22-20(25-3)18(14)11-21-19(24)16-6-4-8-23(12-16)13-17-7-5-9-26-17/h5,7,9-10,16H,4,6,8,11-13H2,1-3H3,(H,21,24)
• InChIKey: SRNRUVNUNNLLNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.999328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.74067354
• LogD (pH = 7.4): 1.021963
• Log P: 2.2090192
• 摩尔折射率: 100.8035 cm^3
• 极化性: 38.67638 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.56
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6