{2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethyl}urea

• ChemBase编号: 353242
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(C(=O)C2CN(CCNC(=O)N)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)CCNC(=O)N
• InChI: InChI=1S/C18H27N3O3/c1-12-9-15(10-13(2)17(12)24-3)16(22)14-5-4-7-21(11-14)8-6-20-18(19)23/h9-10,14H,4-8,11H2,1-3H3,(H3,19,20,23)
• InChIKey: MOTDSPAGYGUJHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethyl}urea
• IUPAC传统名: 2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethylurea
• 别名: N-{2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 14.922425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.20239714
• LogD (pH = 7.4): 1.4095116
• Log P: 1.7309154
• 摩尔折射率: 94.649 cm^3
• 极化性: 36.150146 Å^3
• 极化表面积: 84.66 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: 2.06
• LOG S: -3.39
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6