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

• ChemBase编号: 349332
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C25H34N4O3/c1-28-24(21-10-3-4-11-22(21)27-28)25(31)29-14-6-8-18(17-29)12-13-23(30)26-16-19-7-5-9-20(15-19)32-2/h5,7,9,15,18H,3-4,6,8,10-14,16-17H2,1-2H3,(H,26,30)
• InChIKey: FTHUNERPBAZVQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.068008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7129643
• LogD (pH = 7.4): 2.7130384
• Log P: 2.7130394
• 摩尔折射率: 136.0448 cm^3
• 极化性: 47.388634 Å^3
• 极化表面积: 76.46 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: 2.23
• LOG S: -5.83
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6