1-(carbamoylmethyl)-N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 831181
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1n(c2c(c1CNC(=O)C1CCN(CC(=O)N)CC1)cc(cc2)C)C
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C18H25N5O2/c1-12-3-4-16-14(9-12)15(21-22(16)2)10-20-18(25)13-5-7-23(8-6-13)11-17(19)24/h3-4,9,13H,5-8,10-11H2,1-2H3,(H2,19,24)(H,20,25)
• InChIKey: DGJMAWXMCGTLGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(1,5-dimethylindazol-3-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.330674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7187538
• LogD (pH = 7.4): -0.15432599
• Log P: 0.11715859
• 摩尔折射率: 107.3584 cm^3
• 极化性: 37.94761 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: 0.2
• LOG S: -3.19
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5