N-(3-cyano-4-methoxyphenyl)-4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carboxamide

• ChemBase编号: 521823
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)Nc2cc(C#N)c(cc2)OC)CC1)O
• Canonical SMILES: N#Cc1cc(ccc1OC)NC(=O)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C19H23N5O3/c1-23-10-7-21-18(23)17(25)13-5-8-24(9-6-13)19(26)22-15-3-4-16(27-2)14(11-15)12-20/h3-4,7,10-11,13,17,25H,5-6,8-9H2,1-2H3,(H,22,26)
• InChIKey: HUEIEFXFCJBHJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyano-4-methoxyphenyl)-4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(3-cyano-4-methoxyphenyl)-4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidine-1-carboxamide
• 别名: N-(3-cyano-4-methoxyphenyl)-4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.161591
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.55375904
• LogD (pH = 7.4): 0.9086202
• Log P: 0.91664994
• 摩尔折射率: 101.6546 cm^3
• 极化性: 37.99604 Å^3

Provided by Chembridge

• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.95