1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-[(4-methoxyphenyl)methyl]-1H-1,3-benzodiazole

• ChemBase编号: 326615
• 分子式: C27H29N3O4
• 平均质量: 459.53686
• 单一同位素质量: 459.21580642
• SMILES: c1(n(c2c(n1)cccc2)C1CCN(C(=O)c2oc(cc2)COC)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)n1c(Cc2ccc(cc2)OC)nc2c1cccc2
• InChI: InChI=1S/C27H29N3O4/c1-32-18-22-11-12-25(34-22)27(31)29-15-13-20(14-16-29)30-24-6-4-3-5-23(24)28-26(30)17-19-7-9-21(33-2)10-8-19/h3-12,20H,13-18H2,1-2H3
• InChIKey: MIKKGUYXCDVEQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-[(4-methoxyphenyl)methyl]-1H-1,3-benzodiazole
• IUPAC传统名: 1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-[(4-methoxyphenyl)methyl]-1,3-benzodiazole
• 别名: 2-(4-methoxybenzyl)-1-{1-[5-(methoxymethyl)-2-furoyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8587613
• LogD (pH = 7.4): 3.23854
• Log P: 3.2468128
• 摩尔折射率: 129.7193 cm^3
• 极化性: 50.659874 Å^3
• 极化表面积: 69.73 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: 6
• 质子供体: 0
• Log P: 2.76
• LOG S: -5.63
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5