N,2-dimethyl-N-{2-phenyl-1-[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]ethyl}furan-3-carboxamide

• ChemBase编号: 502399
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: c1([nH]nc2c1CCCC2)C(=O)N1CCC(C(N(C(=O)c2c(occ2)C)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(=O)c1ccoc1C)C(C1CCN(CC1)C(=O)c1[nH]nc2c1CCCC2)Cc1ccccc1
• InChI: InChI=1S/C28H34N4O3/c1-19-22(14-17-35-19)27(33)31(2)25(18-20-8-4-3-5-9-20)21-12-15-32(16-13-21)28(34)26-23-10-6-7-11-24(23)29-30-26/h3-5,8-9,14,17,21,25H,6-7,10-13,15-16,18H2,1-2H3,(H,29,30)
• InChIKey: CTBHJVZZXITBNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.335919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8026748
• LogD (pH = 7.4): 3.802727
• Log P: 3.8027775
• 摩尔折射率: 137.4648 cm^3
• 极化性: 51.12311 Å^3
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -6.12
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 6