N-{1-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 684247
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)c3occc3)C)Cc3cc(OC)ccc3)CC2)c(cc([nH]1)C)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C27H33N3O4/c1-18-15-19(2)28-25(18)27(32)30-12-10-21(11-13-30)23(17-20-7-5-8-22(16-20)33-4)29(3)26(31)24-9-6-14-34-24/h5-9,14-16,21,23,28H,10-13,17H2,1-4H3
• InChIKey: JDQJUTLLPZGYIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: N-{1-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylfuran-2-carboxamide
• 别名: N-[1-{1-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-4-piperidinyl}-2-(3-methoxyphenyl)ethyl]-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 15.078089
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5280585
• LogD (pH = 7.4): 3.5280585
• Log P: 3.5280585
• 摩尔折射率: 132.8597 cm^3
• 极化性: 49.822464 Å^3
• 极化表面积: 78.78 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -5.85
• 极化表面积: 78.78 Å^2
• 可自由旋转的化学键: 6