3-[2-(piperidin-1-yl)ethyl]-1-[4-(pyridin-2-ylmethoxy)phenyl]urea

• ChemBase编号: 437381
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(Nc1ccc(OCc2ncccc2)cc1)NCCN1CCCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCc1ccccn1)NCCN1CCCCC1
• InChI: InChI=1S/C20H26N4O2/c25-20(22-12-15-24-13-4-1-5-14-24)23-17-7-9-19(10-8-17)26-16-18-6-2-3-11-21-18/h2-3,6-11H,1,4-5,12-16H2,(H2,22,23,25)
• InChIKey: PAYRYVQLPSXODT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(piperidin-1-yl)ethyl]-1-[4-(pyridin-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[2-(piperidin-1-yl)ethyl]-1-[4-(pyridin-2-ylmethoxy)phenyl]urea
• 别名: N-(2-piperidin-1-ylethyl)-N'-[4-(pyridin-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.188845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.40363422
• LogD (pH = 7.4): 1.3685348
• Log P: 2.4006987
• 摩尔折射率: 103.0522 cm^3
• 极化性: 39.397392 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -2.47
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7