1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-{2-[(pyridin-3-yl)amino]ethyl}urea

• ChemBase编号: 737617
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(=O)(Nc1ccc(OC2CCN(CC2)C)cc1)NCCNc1cnccc1
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)NCCNc1cccnc1
• InChI: InChI=1S/C20H27N5O2/c1-25-13-8-19(9-14-25)27-18-6-4-16(5-7-18)24-20(26)23-12-11-22-17-3-2-10-21-15-17/h2-7,10,15,19,22H,8-9,11-14H2,1H3,(H2,23,24,26)
• InChIKey: YJJKXRUXSPGWBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-{2-[(pyridin-3-yl)amino]ethyl}urea
• IUPAC传统名: 1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[2-(pyridin-3-ylamino)ethyl]urea
• 别名: N-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-N'-[2-(pyridin-3-ylamino)ethyl]urea

理论计算性质

JChem

• Acid pKa: 14.1982565
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1879756
• LogD (pH = 7.4): -0.18127719
• Log P: 1.0270481
• 摩尔折射率: 108.5346 cm^3
• 极化性: 40.543438 Å^3
• 极化表面积: 78.52 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: 3
• Log P: 0.54
• LOG S: -2.35
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 7