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

• ChemBase编号: 504057
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C24H32N4O3/c1-27-23(20-8-3-4-9-21(20)26-27)24(30)28-14-12-17(13-15-28)10-11-22(29)25-18-6-5-7-19(16-18)31-2/h5-7,16-17H,3-4,8-15H2,1-2H3,(H,25,29)
• InChIKey: NSSHTRPYACKQQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.785154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9281058
• LogD (pH = 7.4): 2.92818
• Log P: 2.928181
• 摩尔折射率: 133.0676 cm^3
• 极化性: 45.54202 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -6.28
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5