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

• ChemBase编号: 482836
• 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)Nc2ccc(cc2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)CNC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C20H32N4O/c1-16-5-7-18(8-6-16)22-20(25)21-14-17-4-3-11-24(15-17)19-9-12-23(2)13-10-19/h5-8,17,19H,3-4,9-15H2,1-2H3,(H2,21,22,25)
• InChIKey: FKSCTCYFSOKJMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.972963
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.9236042
• LogD (pH = 7.4): -0.57368004
• Log P: 2.1702778
• 摩尔折射率: 105.157 cm^3
• 极化性: 39.96727 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.26
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4