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

• ChemBase编号: 629223
• 分子式: C24H33N3O
• 平均质量: 379.53832
• 单一同位素质量: 379.26236269
• SMILES: C(=O)(N(CC1CN(CCc2c(C)cccc2)CCC1)C)NCc1ccccc1
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1ccccc1C)C)NCc1ccccc1
• InChI: InChI=1S/C24H33N3O/c1-20-9-6-7-13-23(20)14-16-27-15-8-12-22(19-27)18-26(2)24(28)25-17-21-10-4-3-5-11-21/h3-7,9-11,13,22H,8,12,14-19H2,1-2H3,(H,25,28)
• InChIKey: BTPAKMJBYHTFNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.434873
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.74947673
• LogD (pH = 7.4): 2.1534483
• Log P: 4.087187
• 摩尔折射率: 117.0244 cm^3
• 极化性: 45.04048 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 4.09
• LOG S: -4.81
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7