3-(2-chloro-4,6-dimethylphenyl)-1-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-1-methylurea

• ChemBase编号: 863359
• 分子式: C19H30ClN3O2
• 平均质量: 367.9134
• 单一同位素质量: 367.2026549
• SMILES: C(=O)(Nc1c(cc(cc1C)C)Cl)N(CC1CN(CCC1)CCOC)C
• Canonical SMILES: COCCN1CCCC(C1)CN(C(=O)Nc1c(C)cc(cc1Cl)C)C
• InChI: InChI=1S/C19H30ClN3O2/c1-14-10-15(2)18(17(20)11-14)21-19(24)22(3)12-16-6-5-7-23(13-16)8-9-25-4/h10-11,16H,5-9,12-13H2,1-4H3,(H,21,24)
• InChIKey: JVPSIMBHOUXKBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chloro-4,6-dimethylphenyl)-1-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-1-methylurea
• IUPAC传统名: 3-(2-chloro-4,6-dimethylphenyl)-1-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-1-methylurea
• 别名: N'-(2-chloro-4,6-dimethylphenyl)-N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.393971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34181646
• LogD (pH = 7.4): 2.01236
• Log P: 3.4376383
• 摩尔折射率: 105.4921 cm^3
• 极化性: 39.818947 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.43
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6