1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[4-(oxolan-2-yl)butyl]urea

• ChemBase编号: 568470
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(=O)(Nc1ccc(OC2CCN(CC2)C)cc1)NCCCCC1OCCC1
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)NCCCCC1CCCO1
• InChI: InChI=1S/C21H33N3O3/c1-24-14-11-20(12-15-24)27-19-9-7-17(8-10-19)23-21(25)22-13-3-2-5-18-6-4-16-26-18/h7-10,18,20H,2-6,11-16H2,1H3,(H2,22,23,25)
• InChIKey: CUCIRKBWCWIZBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[4-(oxolan-2-yl)butyl]urea
• IUPAC传统名: 1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[4-(oxolan-2-yl)butyl]urea
• 别名: N-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-N'-[4-(tetrahydrofuran-2-yl)butyl]urea

理论计算性质

JChem

• Acid pKa: 14.208735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5279523
• LogD (pH = 7.4): 1.2077526
• Log P: 2.4107018
• 摩尔折射率: 108.7744 cm^3
• 极化性: 41.71991 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.86
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8