N-[2-(3-methoxyphenyl)-1-[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 597889
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: c1([nH]nc2c1CCCC2)C(=O)N1CCC(C(N(C(=O)c2occc2)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)C(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C28H34N4O4/c1-31(27(33)25-11-6-16-36-25)24(18-19-7-5-8-21(17-19)35-2)20-12-14-32(15-13-20)28(34)26-22-9-3-4-10-23(22)29-30-26/h5-8,11,16-17,20,24H,3-4,9-10,12-15,18H2,1-2H3,(H,29,30)
• InChIKey: BFMLWQVNUBKMEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
• 别名: N-{2-(3-methoxyphenyl)-1-[1-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-4-piperidinyl]ethyl}-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 11.335919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3654432
• LogD (pH = 7.4): 3.3654954
• Log P: 3.365546
• 摩尔折射率: 138.6558 cm^3
• 极化性: 51.89223 Å^3
• 极化表面积: 91.67 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: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -5.58
• 极化表面积: 91.67 Å^2
• 可自由旋转的化学键: 6