N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-1H-indazole-3-carboxamide

• ChemBase编号: 462207
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1cccc2)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C24H30N4O/c1-18-8-3-4-10-20(18)13-15-28-14-7-9-19(17-28)16-27(2)24(29)23-21-11-5-6-12-22(21)25-26-23/h3-6,8,10-12,19H,7,9,13-17H2,1-2H3,(H,25,26)
• InChIKey: PDEBKDSMNRTKEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-1H-indazole-3-carboxamide
• IUPAC传统名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-1H-indazole-3-carboxamide
• 别名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.250906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7209484
• LogD (pH = 7.4): 2.1680753
• Log P: 3.7569914
• 摩尔折射率: 119.152 cm^3
• 极化性: 46.180195 Å^3
• 极化表面积: 52.23 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: 3.78
• LOG S: -4.88
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6