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

• ChemBase编号: 829727
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3cc(OC)ccc3)CCC2)[nH]nc2c1CCCC2
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C24H32N4O3/c1-31-19-8-4-6-18(14-19)15-25-22(29)12-11-17-7-5-13-28(16-17)24(30)23-20-9-2-3-10-21(20)26-27-23/h4,6,8,14,17H,2-3,5,7,9-13,15-16H2,1H3,(H,25,29)(H,26,27)
• InChIKey: KTHOQDGUZXNCOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.334859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5892606
• LogD (pH = 7.4): 2.5893128
• Log P: 2.5893633
• 摩尔折射率: 120.8288 cm^3
• 极化性: 45.629787 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -5.41
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6