6-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}pyridine-2-carbonitrile

• ChemBase编号: 481919
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: N1(c2nc(C#N)ccc2)CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)c1cccc(n1)C#N)Cc1ccncc1
• InChI: InChI=1S/C19H23N5/c1-2-23(14-16-8-10-21-11-9-16)18-6-4-12-24(15-18)19-7-3-5-17(13-20)22-19/h3,5,7-11,18H,2,4,6,12,14-15H2,1H3
• InChIKey: VRJICRHBJSCGEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}pyridine-2-carbonitrile
• 别名: 6-{3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinyl}-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.16067462
• LogD (pH = 7.4): 1.4286284
• Log P: 3.047839
• 摩尔折射率: 96.4274 cm^3
• 极化性: 36.636192 Å^3
• 极化表面积: 56.05 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: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -1.12
• 极化表面积: 56.05 Å^2
• 可自由旋转的化学键: 5