1-(carbamoylmethyl)-N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 488722
• 分子式: C17H22ClN5O2
• 平均质量: 363.84188
• 单一同位素质量: 363.14620265
• SMILES: n1c(c2c(n1C)cccc2Cl)CNC(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C17H22ClN5O2/c1-22-14-4-2-3-12(18)16(14)13(21-22)9-20-17(25)11-5-7-23(8-6-11)10-15(19)24/h2-4,11H,5-10H2,1H3,(H2,19,24)(H,20,25)
• InChIKey: LCMPRYYZGVTVFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(4-chloro-1-methylindazol-3-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.553107
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.628127
• LogD (pH = 7.4): -0.063702956
• Log P: 0.20778188
• 摩尔折射率: 107.122 cm^3
• 极化性: 38.079807 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.44
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5