1-[(1-cyclohexylpiperidin-3-yl)methyl]-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)urea

• ChemBase编号: 829664
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: C(=O)(N(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1)NCCOC
• Canonical SMILES: COCCNC(=O)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C22H36N4O2/c1-28-14-12-24-22(27)26(16-19-7-5-11-23-15-19)18-20-8-6-13-25(17-20)21-9-3-2-4-10-21/h5,7,11,15,20-21H,2-4,6,8-10,12-14,16-18H2,1H3,(H,24,27)
• InChIKey: RRPGSEADIMUWBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclohexylpiperidin-3-yl)methyl]-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)urea
• IUPAC传统名: 1-[(1-cyclohexylpiperidin-3-yl)methyl]-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)urea
• 别名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-N'-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 15.230439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4284754
• LogD (pH = 7.4): -0.44540814
• Log P: 2.0952537
• 摩尔折射率: 112.5164 cm^3
• 极化性: 43.83763 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.0
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8