N-{1-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 592994
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)c3c(nccc3)OC)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: COc1ncccc1C(=O)N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1
• InChI: InChI=1S/C27H31N3O4/c1-19-22(13-17-34-19)26(31)29(2)24(18-20-8-5-4-6-9-20)21-11-15-30(16-12-21)27(32)23-10-7-14-28-25(23)33-3/h4-10,13-14,17,21,24H,11-12,15-16,18H2,1-3H3
• InChIKey: DZKLEQXLMPWAAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-{1-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide
• 别名: N-(1-{1-[(2-methoxy-3-pyridinyl)carbonyl]-4-piperidinyl}-2-phenylethyl)-N,2-dimethyl-3-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.471472
• LogD (pH = 7.4): 3.4715352
• Log P: 3.471536
• 摩尔折射率: 131.4613 cm^3
• 极化性: 49.454727 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.88
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6