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

• ChemBase编号: 533960
• 分子式: C27H32N4O2S
• 平均质量: 476.63358
• 单一同位素质量: 476.22459728
• SMILES: c1([nH]nc2c1CCCC2)C(=O)N1CCC(C(N(C(=O)c2cscc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(=O)c1cscc1)C(C1CCN(CC1)C(=O)c1[nH]nc2c1CCCC2)Cc1ccccc1
• InChI: InChI=1S/C27H32N4O2S/c1-30(26(32)21-13-16-34-18-21)24(17-19-7-3-2-4-8-19)20-11-14-31(15-12-20)27(33)25-22-9-5-6-10-23(22)28-29-25/h2-4,7-8,13,16,18,20,24H,5-6,9-12,14-15,17H2,1H3,(H,28,29)
• InChIKey: UIVNQGMTYZQQID-UHFFFAOYSA-N

名称和登记号

名称

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

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): 4.24331
• LogD (pH = 7.4): 4.243362
• Log P: 4.2434125
• 摩尔折射率: 136.9075 cm^3
• 极化性: 51.150066 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 3.66
• LOG S: -6.55
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6