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

• ChemBase编号: 731525
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c1(C(=O)N(C2CN(Cc3c(F)cccc3)CCC2)C)[nH]nc2c1CCCC2
• Canonical SMILES: CN(C(=O)c1[nH]nc2c1CCCC2)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C21H27FN4O/c1-25(21(27)20-17-9-3-5-11-19(17)23-24-20)16-8-6-12-26(14-16)13-15-7-2-4-10-18(15)22/h2,4,7,10,16H,3,5-6,8-9,11-14H2,1H3,(H,23,24)
• InChIKey: FZQLALNCRDKWOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.331072
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3774523
• LogD (pH = 7.4): 2.92043
• Log P: 3.1729777
• 摩尔折射率: 105.6124 cm^3
• 极化性: 39.39869 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.14
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4