N-[2-(3-methoxyphenyl)-1-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]ethyl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 380326
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)c3cnccc3)C)Cc3cc(OC)ccc3)CC2)c(occ1)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)c1ccoc1C
• InChI: InChI=1S/C27H31N3O4/c1-19-24(11-15-34-19)27(32)30-13-9-21(10-14-30)25(17-20-6-4-8-23(16-20)33-3)29(2)26(31)22-7-5-12-28-18-22/h4-8,11-12,15-16,18,21,25H,9-10,13-14,17H2,1-3H3
• InChIKey: NQHHJWRFCAZUMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]ethyl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]ethyl]-N-methylpyridine-3-carboxamide
• 别名: N-{2-(3-methoxyphenyl)-1-[1-(2-methyl-3-furoyl)-4-piperidinyl]ethyl}-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8721347
• LogD (pH = 7.4): 2.8770158
• Log P: 2.8770785
• 摩尔折射率: 131.1478 cm^3
• 极化性: 49.44767 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: 2.07
• LOG S: -3.93
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6