1-[4-(hydroxymethyl)pyridine-2-carbonyl]-4-methylpiperidine-4-carbonitrile

• ChemBase编号: 731181
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: C(=O)(N1CCC(C#N)(CC1)C)c1nccc(c1)CO
• Canonical SMILES: OCc1ccnc(c1)C(=O)N1CCC(CC1)(C)C#N
• InChI: InChI=1S/C14H17N3O2/c1-14(10-15)3-6-17(7-4-14)13(19)12-8-11(9-18)2-5-16-12/h2,5,8,18H,3-4,6-7,9H2,1H3
• InChIKey: XYCPWNDIXUQJTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(hydroxymethyl)pyridine-2-carbonyl]-4-methylpiperidine-4-carbonitrile
• IUPAC传统名: 1-[4-(hydroxymethyl)pyridine-2-carbonyl]-4-methylpiperidine-4-carbonitrile
• 别名: 1-{[4-(hydroxymethyl)pyridin-2-yl]carbonyl}-4-methylpiperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.633704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35912788
• LogD (pH = 7.4): 0.35914
• Log P: 0.3591402
• 摩尔折射率: 71.079 cm^3
• 极化性: 26.753271 Å^3
• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.26
• LOG S: -1.59
• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 2