1-(2-ethoxyphenyl)-3-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]urea

• ChemBase编号: 634760
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C(=O)(Nc1c(OCC)cccc1)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CCOc1ccccc1NC(=O)NC1CCCN(C1)C1CCN(CC1)C
• InChI: InChI=1S/C20H32N4O2/c1-3-26-19-9-5-4-8-18(19)22-20(25)21-16-7-6-12-24(15-16)17-10-13-23(2)14-11-17/h4-5,8-9,16-17H,3,6-7,10-15H2,1-2H3,(H2,21,22,25)
• InChIKey: WSEVOYAGFLLLEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyphenyl)-3-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]urea
• IUPAC传统名: 1-(2-ethoxyphenyl)-3-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]urea
• 别名: N-(2-ethoxyphenyl)-N'-(1'-methyl-1,4'-bipiperidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.974771
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9638462
• LogD (pH = 7.4): -0.30389705
• Log P: 1.8112386
• 摩尔折射率: 106.3876 cm^3
• 极化性: 40.714424 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.19
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5