4-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 745604
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(c(N2CC(CC3CC3)(CO)CCC2)ccnc1OC)C#N
• Canonical SMILES: OCC1(CCCN(C1)c1ccnc(c1C#N)OC)CC1CC1
• InChI: InChI=1S/C17H23N3O2/c1-22-16-14(10-18)15(5-7-19-16)20-8-2-6-17(11-20,12-21)9-13-3-4-13/h5,7,13,21H,2-4,6,8-9,11-12H2,1H3
• InChIKey: MDAYGWJFUVSZIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile
• 别名: 4-[3-(cyclopropylmethyl)-3-(hydroxymethyl)-1-piperidinyl]-2-methoxynicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.070112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1794565
• LogD (pH = 7.4): 2.181473
• Log P: 2.1814988
• 摩尔折射率: 85.5628 cm^3
• 极化性: 32.505653 Å^3
• 极化表面积: 69.38 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: 1
• Log P: 2.96
• LOG S: -4.19
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 5