3-[1-(methoxymethyl)cyclopentyl]-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

• ChemBase编号: 345289
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(NC1(COC)CCCC1)Nc1ccc(OC2CCN(CC2)C)cc1
• Canonical SMILES: COCC1(CCCC1)NC(=O)Nc1ccc(cc1)OC1CCN(CC1)C
• InChI: InChI=1S/C20H31N3O3/c1-23-13-9-18(10-14-23)26-17-7-5-16(6-8-17)21-19(24)22-20(15-25-2)11-3-4-12-20/h5-8,18H,3-4,9-15H2,1-2H3,(H2,21,22,24)
• InChIKey: CXFHOZZOATUMNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(methoxymethyl)cyclopentyl]-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• IUPAC传统名: 3-[1-(methoxymethyl)cyclopentyl]-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• 别名: N-[1-(methoxymethyl)cyclopentyl]-N'-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

理论计算性质

JChem

• Acid pKa: 14.129568
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.73691624
• LogD (pH = 7.4): 0.9987946
• Log P: 2.2017167
• 摩尔折射率: 103.755 cm^3
• 极化性: 39.879517 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.77
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6