1-({4-[(5-cyanopyridin-2-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide

• ChemBase编号: 436277
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: C(=O)(Nc1ncc(C#N)cc1)c1ccc(CN2CC(C(=O)N)CCC2)cc1
• Canonical SMILES: N#Cc1ccc(nc1)NC(=O)c1ccc(cc1)CN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C20H21N5O2/c21-10-15-5-8-18(23-11-15)24-20(27)16-6-3-14(4-7-16)12-25-9-1-2-17(13-25)19(22)26/h3-8,11,17H,1-2,9,12-13H2,(H2,22,26)(H,23,24,27)
• InChIKey: GVVWSYMYTRRYMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[(5-cyanopyridin-2-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide
• IUPAC传统名: 1-({4-[(5-cyanopyridin-2-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide
• 别名: 1-(4-{[(5-cyanopyridin-2-yl)amino]carbonyl}benzyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.601225
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4589595
• LogD (pH = 7.4): 0.19666614
• Log P: 1.6614841
• 摩尔折射率: 104.0625 cm^3
• 极化性: 38.769993 Å^3
• 极化表面积: 112.11 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: 5
• 质子供体: 2
• Log P: 1.19
• LOG S: -3.13
• 极化表面积: 112.11 Å^2
• 可自由旋转的化学键: 5