3-cyclopentyl-1-(2-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}ethyl)urea

• ChemBase编号: 696748
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(c(nc[nH]1)C)CN1CC(CCNC(=O)NC2CCCC2)CCC1
• Canonical SMILES: O=C(NC1CCCC1)NCCC1CCCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H31N5O/c1-14-17(21-13-20-14)12-23-10-4-5-15(11-23)8-9-19-18(24)22-16-6-2-3-7-16/h13,15-16H,2-12H2,1H3,(H,20,21)(H2,19,22,24)
• InChIKey: AASOUPRUADELER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-(2-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}ethyl)urea
• IUPAC传统名: 3-cyclopentyl-1-(2-{1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-3-yl}ethyl)urea
• 别名: N-cyclopentyl-N'-(2-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}ethyl)urea

理论计算性质

JChem

• Acid pKa: 14.025934
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.9463214
• LogD (pH = 7.4): -0.0998181
• Log P: 1.02757
• 摩尔折射率: 96.2557 cm^3
• 极化性: 37.101578 Å^3
• 极化表面积: 73.05 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: 3
• Log P: 1.22
• LOG S: -2.67
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6