1-(3-cyano-4-methoxyphenyl)-3-[1-(thian-4-yl)piperidin-4-yl]urea

• ChemBase编号: 435673
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: C(=O)(Nc1cc(C#N)c(cc1)OC)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: N#Cc1cc(ccc1OC)NC(=O)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H26N4O2S/c1-25-18-3-2-16(12-14(18)13-20)22-19(24)21-15-4-8-23(9-5-15)17-6-10-26-11-7-17/h2-3,12,15,17H,4-11H2,1H3,(H2,21,22,24)
• InChIKey: YQXZXCYWCLFOPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyano-4-methoxyphenyl)-3-[1-(thian-4-yl)piperidin-4-yl]urea
• IUPAC传统名: 1-(3-cyano-4-methoxyphenyl)-3-[1-(thian-4-yl)piperidin-4-yl]urea
• 别名: N-(3-cyano-4-methoxyphenyl)-N'-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 13.80293
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6751701
• LogD (pH = 7.4): -0.30730054
• Log P: 1.678978
• 摩尔折射率: 106.5834 cm^3
• 极化性: 40.401123 Å^3
• 极化表面积: 77.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.62
• 极化表面积: 77.39 Å^2
• 可自由旋转的化学键: 4