1-[(2-methylphenyl)methyl]-3-{[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl}urea

• ChemBase编号: 699323
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(C2CCN(CC2)C)CC(CNC(=O)NCc2c(C)cccc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(C1)CNC(=O)NCc1ccccc1C
• InChI: InChI=1S/C20H32N4O/c1-16-5-3-4-6-18(16)14-22-20(25)21-13-17-7-12-24(15-17)19-8-10-23(2)11-9-19/h3-6,17,19H,7-15H2,1-2H3,(H2,21,22,25)
• InChIKey: ZGMVLOHZTYJSLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylphenyl)methyl]-3-{[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl}urea
• IUPAC传统名: 1-[(2-methylphenyl)methyl]-3-{[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl}urea
• 别名: N-(2-methylbenzyl)-N'-{[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 15.362073
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.6792538
• LogD (pH = 7.4): -1.4025128
• Log P: 1.4326138
• 摩尔折射率: 103.6102 cm^3
• 极化性: 39.97761 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.63
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5