3-[(1-hydroxycyclohexyl)methyl]-1-[3-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase编号: 513143
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(Nc1cc(CN2CCCCC2)ccc1)NCC1(O)CCCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)CN1CCCCC1)NCC1(O)CCCCC1
• InChI: InChI=1S/C20H31N3O2/c24-19(21-16-20(25)10-3-1-4-11-20)22-18-9-7-8-17(14-18)15-23-12-5-2-6-13-23/h7-9,14,25H,1-6,10-13,15-16H2,(H2,21,22,24)
• InChIKey: PEKWEKBDQZJYPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-hydroxycyclohexyl)methyl]-1-[3-(piperidin-1-ylmethyl)phenyl]urea
• IUPAC传统名: 3-[(1-hydroxycyclohexyl)methyl]-1-[3-(piperidin-1-ylmethyl)phenyl]urea
• 别名: N-[(1-hydroxycyclohexyl)methyl]-N'-[3-(piperidin-1-ylmethyl)phenyl]urea

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.71
• LOG S: -4.03
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 3
• LogD (pH = 5.5): -0.116174236
• LogD (pH = 7.4): 1.5819046
• Log P: 2.9257867
• 摩尔折射率: 102.3752 cm^3
• 极化性: 39.12533 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.43426
• 质子受体: 3