N-ethyl-2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-4-carboxamide

• ChemBase编号: 403527
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(c2cc(C(=O)NCC)ccn2)CCC1
• Canonical SMILES: CCNC(=O)c1ccnc(c1)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C22H26N6O/c1-2-24-22(29)18-7-9-25-20(13-18)27-11-4-6-19(16-27)21-26-10-12-28(21)15-17-5-3-8-23-14-17/h3,5,7-10,12-14,19H,2,4,6,11,15-16H2,1H3,(H,24,29)
• InChIKey: HOGVMQMUTKHTRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-4-carboxamide
• IUPAC传统名: N-ethyl-2-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-4-carboxamide
• 别名: N-ethyl-2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.317998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9036228
• LogD (pH = 7.4): 1.9422663
• Log P: 2.0498803
• 摩尔折射率: 113.757 cm^3
• 极化性: 42.351982 Å^3
• 极化表面积: 75.94 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: 1
• Log P: -1.12
• LOG S: -1.1
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6