1-(furan-2-ylmethyl)-N-methyl-N-[2-(pyridin-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 517673
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N(CCc1ccncc1)C
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)N(CCc1ccncc1)C
• InChI: InChI=1S/C19H25N3O2/c1-21(12-8-16-6-9-20-10-7-16)19(23)17-4-2-11-22(14-17)15-18-5-3-13-24-18/h3,5-7,9-10,13,17H,2,4,8,11-12,14-15H2,1H3
• InChIKey: RUPNQXKNFGZIDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-methyl-N-[2-(pyridin-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-methyl-N-[2-(pyridin-4-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-methyl-N-(2-pyridin-4-ylethyl)piperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4467958
• LogD (pH = 7.4): 0.39373708
• Log P: 1.6397787
• 摩尔折射率: 94.0458 cm^3
• 极化性: 36.304005 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -1.35
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6