[2-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-2-oxoethyl]urea

• ChemBase编号: 861033
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: N1(C(=O)CNC(=O)N)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)CNC(=O)N)C)ccc1OC
• InChI: InChI=1S/C19H30N4O4/c1-22(10-8-14-6-7-16(26-2)17(11-14)27-3)15-5-4-9-23(13-15)18(24)12-21-19(20)25/h6-7,11,15H,4-5,8-10,12-13H2,1-3H3,(H3,20,21,25)
• InChIKey: DLAYWWDNXABOLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-2-oxoethyl]urea
• IUPAC传统名: 2-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-2-oxoethylurea
• 别名: N-(2-{3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-piperidinyl}-2-oxoethyl)urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.065495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9878597
• LogD (pH = 7.4): -1.3510587
• Log P: 0.16023588
• 摩尔折射率: 103.2638 cm^3
• 极化性: 39.924355 Å^3
• 极化表面积: 97.13 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: 5
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.34
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 8