N-(1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-phenylethyl)-N-methylpyridine-2-carboxamide

• ChemBase编号: 437094
• 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)c3ncccc3)C)Cc3ccccc3)CC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)C(N(C(=O)c1ccccn1)C)Cc1ccccc1
• InChI: InChI=1S/C27H31N3O4/c1-29(26(31)23-10-6-7-15-28-23)24(18-20-8-4-3-5-9-20)21-13-16-30(17-14-21)27(32)25-12-11-22(34-25)19-33-2/h3-12,15,21,24H,13-14,16-19H2,1-2H3
• InChIKey: QYQXYUIONIVZHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-phenylethyl)-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-(1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-phenylethyl)-N-methylpyridine-2-carboxamide
• 别名: N-(1-{1-[5-(methoxymethyl)-2-furoyl]-4-piperidinyl}-2-phenylethyl)-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9368021
• LogD (pH = 7.4): 2.9368174
• Log P: 2.9368176
• 摩尔折射率: 130.485 cm^3
• 极化性: 49.542168 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: 1.43
• LOG S: -4.81
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7