3-methyl-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]urea

• ChemBase编号: 826847
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: n1c(onc1CCC)CN(C(=O)Nc1ccc(OC2CCN(CC2)C)cc1)C
• Canonical SMILES: CCCc1noc(n1)CN(C(=O)Nc1ccc(cc1)OC1CCN(CC1)C)C
• InChI: InChI=1S/C20H29N5O3/c1-4-5-18-22-19(28-23-18)14-25(3)20(26)21-15-6-8-16(9-7-15)27-17-10-12-24(2)13-11-17/h6-9,17H,4-5,10-14H2,1-3H3,(H,21,26)
• InChIKey: SJIPNLBFDHDDLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]urea
• IUPAC传统名: 3-methyl-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]urea
• 别名: N-methyl-N'-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.989618
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33664107
• LogD (pH = 7.4): 1.432561
• Log P: 2.6359458
• 摩尔折射率: 109.7134 cm^3
• 极化性: 40.87814 Å^3
• 极化表面积: 83.73 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: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.7
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 7