5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-N-[2-(pyridin-2-yl)ethyl]pyridin-2-amine

• ChemBase编号: 671155
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: N1(C(=O)c2cnc(NCCc3ncccc3)cc2)CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(c1ccc(nc1)NCCc1ccccn1)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C22H26N6O/c29-22(28-12-3-4-18(16-28)15-27-13-11-23-17-27)19-6-7-21(26-14-19)25-10-8-20-5-1-2-9-24-20/h1-2,5-7,9,11,13-14,17-18H,3-4,8,10,12,15-16H2,(H,25,26)
• InChIKey: UJROMDQAZQJIIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-N-[2-(pyridin-2-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-N-[2-(pyridin-2-yl)ethyl]pyridin-2-amine
• 别名: 5-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-N-[2-(2-pyridinyl)ethyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45580328
• LogD (pH = 7.4): 1.2887708
• Log P: 1.3633327
• 摩尔折射率: 114.0048 cm^3
• 极化性: 42.434166 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -4.9
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7