3-methyl-3-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-1-phenylurea

• ChemBase编号: 380362
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: C(=O)(N(CC1CN(CCc2c(C)cccc2)CCC1)C)Nc1ccccc1
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1ccccc1C)C)Nc1ccccc1
• InChI: InChI=1S/C23H31N3O/c1-19-9-6-7-11-21(19)14-16-26-15-8-10-20(18-26)17-25(2)23(27)24-22-12-4-3-5-13-22/h3-7,9,11-13,20H,8,10,14-18H2,1-2H3,(H,24,27)
• InChIKey: PYCKLENGKUBFEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-1-phenylurea
• IUPAC传统名: 3-methyl-3-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-1-phenylurea
• 别名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)-N'-phenylurea

理论计算性质

JChem

• Acid pKa: 13.44699
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0425724
• LogD (pH = 7.4): 2.4465442
• Log P: 4.380282
• 摩尔折射率: 113.9702 cm^3
• 极化性: 43.184902 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.0
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6