N-(1-{1-[3-(furan-2-yl)propanoyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-3-carboxamide

• ChemBase编号: 602287
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)CCc2occc2)CC1)C)c1cnccc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)CCc1ccco1
• InChI: InChI=1S/C28H33N3O4/c1-30(28(33)23-7-4-14-29-20-23)26(19-21-6-3-8-25(18-21)34-2)22-12-15-31(16-13-22)27(32)11-10-24-9-5-17-35-24/h3-9,14,17-18,20,22,26H,10-13,15-16,19H2,1-2H3
• InChIKey: FEHCSHJQZGPEFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8614008
• LogD (pH = 7.4): 2.8662822
• Log P: 2.866345
• 摩尔折射率: 134.682 cm^3
• 极化性: 51.571938 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.68
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 8