1-methyl-3-[2-(piperidin-1-ylmethyl)phenyl]-1-[1-(pyridin-3-yl)propyl]urea

• ChemBase编号: 842164
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C(=O)(N(C(c1cnccc1)CC)C)Nc1c(CN2CCCCC2)cccc1
• Canonical SMILES: CCC(N(C(=O)Nc1ccccc1CN1CCCCC1)C)c1cccnc1
• InChI: InChI=1S/C22H30N4O/c1-3-21(18-11-9-13-23-16-18)25(2)22(27)24-20-12-6-5-10-19(20)17-26-14-7-4-8-15-26/h5-6,9-13,16,21H,3-4,7-8,14-15,17H2,1-2H3,(H,24,27)
• InChIKey: DNKXRTOKBQKQDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[2-(piperidin-1-ylmethyl)phenyl]-1-[1-(pyridin-3-yl)propyl]urea
• IUPAC传统名: 1-methyl-3-[2-(piperidin-1-ylmethyl)phenyl]-1-[1-(pyridin-3-yl)propyl]urea
• 别名: N-methyl-N'-[2-(piperidin-1-ylmethyl)phenyl]-N-(1-pyridin-3-ylpropyl)urea

理论计算性质

JChem

• Acid pKa: 12.93084
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69626147
• LogD (pH = 7.4): 2.5281363
• Log P: 3.5624237
• 摩尔折射率: 111.4743 cm^3
• 极化性: 42.415024 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -2.83
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6