1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1-methyl-3-[4-methyl-3-(propan-2-yl)phenyl]urea

• ChemBase编号: 585808
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: C(=O)(N(CC1CCN(CC1)CCOC)C)Nc1cc(c(cc1)C)C(C)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)Nc1ccc(c(c1)C(C)C)C)C
• InChI: InChI=1S/C21H35N3O2/c1-16(2)20-14-19(7-6-17(20)3)22-21(25)23(4)15-18-8-10-24(11-9-18)12-13-26-5/h6-7,14,16,18H,8-13,15H2,1-5H3,(H,22,25)
• InChIKey: MDJQZQFTTVTTJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1-methyl-3-[4-methyl-3-(propan-2-yl)phenyl]urea
• IUPAC传统名: 3-(3-isopropyl-4-methylphenyl)-1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1-methylurea
• 别名: N'-(3-isopropyl-4-methylphenyl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.809825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41786093
• LogD (pH = 7.4): 2.0825791
• Log P: 3.5236247
• 摩尔折射率: 109.9357 cm^3
• 极化性: 41.61903 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.73
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7