1-({3-[(1H-indazol-6-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide

• ChemBase编号: 864724
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: C(=O)(Nc1cc2[nH]ncc2cc1)c1cc(CN2CC(C(=O)N)CCC2)ccc1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1cccc(c1)C(=O)Nc1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C21H23N5O2/c22-20(27)17-5-2-8-26(13-17)12-14-3-1-4-15(9-14)21(28)24-18-7-6-16-11-23-25-19(16)10-18/h1,3-4,6-7,9-11,17H,2,5,8,12-13H2,(H2,22,27)(H,23,25)(H,24,28)
• InChIKey: PYBZYRPWPKPPMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(1H-indazol-6-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide
• IUPAC传统名: 1-({3-[(1H-indazol-6-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide
• 别名: 1-{3-[(1H-indazol-6-ylamino)carbonyl]benzyl}piperidine-3-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.22
• LOG S: -3.85
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3

JChem

• 摩尔折射率: 110.1994 cm^3
• 极化性: 42.1405 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.958801
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9672082
• LogD (pH = 7.4): 0.80449116
• Log P: 1.7516648