N-[2-(2,4-difluorophenyl)-1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}ethyl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 795138
• 分子式: C27H29F2N3O4
• 平均质量: 497.5336664
• 单一同位素质量: 497.21261286
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(C(=O)c2oc(cc2)COC)CC1)C)c1cnccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)C(N(C(=O)c1cccnc1)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C27H29F2N3O4/c1-31(26(33)20-4-3-11-30-16-20)24(14-19-5-6-21(28)15-23(19)29)18-9-12-32(13-10-18)27(34)25-8-7-22(36-25)17-35-2/h3-8,11,15-16,18,24H,9-10,12-14,17H2,1-2H3
• InChIKey: KKITWRFXUDUTQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}ethyl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}ethyl]-N-methylpyridine-3-carboxamide
• 别名: N-(2-(2,4-difluorophenyl)-1-{1-[5-(methoxymethyl)-2-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): 2.8314276
• LogD (pH = 7.4): 2.8363085
• Log P: 2.8363712
• 摩尔折射率: 131.2898 cm^3
• 极化性: 48.95707 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -4.95
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7