3-(2,5-dimethoxyphenyl)-1-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-1-methylurea

• ChemBase编号: 766369
• 分子式: C25H35N3O4
• 平均质量: 441.5631
• 单一同位素质量: 441.26275662
• SMILES: C(=O)(Nc1cc(ccc1OC)OC)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccc(c(c1)NC(=O)N(CC1CCCN(C1)CCc1ccccc1OC)C)OC
• InChI: InChI=1S/C25H35N3O4/c1-27(25(29)26-22-16-21(30-2)11-12-24(22)32-4)17-19-8-7-14-28(18-19)15-13-20-9-5-6-10-23(20)31-3/h5-6,9-12,16,19H,7-8,13-15,17-18H2,1-4H3,(H,26,29)
• InChIKey: BZQOQRRKNJXPSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethoxyphenyl)-1-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-1-methylurea
• IUPAC传统名: 3-(2,5-dimethoxyphenyl)-1-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-1-methylurea
• 别名: N'-(2,5-dimethoxyphenyl)-N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.667535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23395708
• LogD (pH = 7.4): 1.861958
• Log P: 3.393847
• 摩尔折射率: 128.3186 cm^3
• 极化性: 48.944473 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.68
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 6