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

• ChemBase编号: 498895
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1n(c2c(c1CNC(=O)C1CN(CC(=O)N)CCC1)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)C1CCCN(C1)CC(=O)N
• InChI: InChI=1S/C18H25N5O2/c1-2-23-16-8-4-3-7-14(16)15(21-23)10-20-18(25)13-6-5-9-22(11-13)12-17(19)24/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H2,19,24)(H,20,25)
• InChIKey: DDCPBVLMQSTWGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.266802
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9084586
• LogD (pH = 7.4): -0.25742295
• Log P: 0.11645262
• 摩尔折射率: 106.9118 cm^3
• 极化性: 38.026203 Å^3
• 极化表面积: 93.25 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: 4
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.11
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6