6-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]pyridine-2-carbonitrile

• ChemBase编号: 366101
• 分子式: C14H19N3O
• 平均质量: 245.32016
• 单一同位素质量: 245.15281224
• SMILES: N1(c2nc(C#N)ccc2)CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)c1cccc(n1)C#N
• InChI: InChI=1S/C14H19N3O/c1-2-14(11-18)7-4-8-17(10-14)13-6-3-5-12(9-15)16-13/h3,5-6,18H,2,4,7-8,10-11H2,1H3
• InChIKey: CTEZCDRBFBWVFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]pyridine-2-carbonitrile
• 别名: 6-[3-ethyl-3-(hydroxymethyl)-1-piperidinyl]-2-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 15.070992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4568546
• LogD (pH = 7.4): 2.4571548
• Log P: 2.4571586
• 摩尔折射率: 71.3802 cm^3
• 极化性: 27.028322 Å^3
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.64
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 3