1-(carbamoylmethyl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 545074
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: n1[nH]c(c2c1CCCC2)CCNC(=O)C1CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C17H27N5O2/c18-16(23)11-22-9-3-4-12(10-22)17(24)19-8-7-15-13-5-1-2-6-14(13)20-21-15/h12H,1-11H2,(H2,18,23)(H,19,24)(H,20,21)
• InChIKey: FARBYIPDODTSCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.385075
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2559388
• LogD (pH = 7.4): -0.5771182
• Log P: -0.15825014
• 摩尔折射率: 92.943 cm^3
• 极化性: 35.26904 Å^3
• 极化表面积: 104.11 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: 3
• Log P: 0.19
• LOG S: -3.1
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 6