N-[(6-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-3-yl)methyl]acetamide

• ChemBase编号: 558926
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: n1(c(ncc1)C1CCN(c2ncc(CNC(=O)C)cc2)CC1)Cc1ncccc1
• Canonical SMILES: CC(=O)NCc1ccc(nc1)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C22H26N6O/c1-17(29)25-14-18-5-6-21(26-15-18)27-11-7-19(8-12-27)22-24-10-13-28(22)16-20-4-2-3-9-23-20/h2-6,9-10,13,15,19H,7-8,11-12,14,16H2,1H3,(H,25,29)
• InChIKey: BBVGTUXOLWDPJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(6-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridin-3-yl)methyl]acetamide
• 别名: N-[(6-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.472217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20835161
• LogD (pH = 7.4): 1.3408679
• Log P: 1.4889354
• 摩尔折射率: 112.5823 cm^3
• 极化性: 42.565044 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: -0.21
• LOG S: -1.88
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6