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

• ChemBase编号: 664222
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(n(ccn1)C)CN1CC(CCNC(=O)NC2CCCC2)CCC1
• Canonical SMILES: O=C(NC1CCCC1)NCCC1CCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C18H31N5O/c1-22-12-10-19-17(22)14-23-11-4-5-15(13-23)8-9-20-18(24)21-16-6-2-3-7-16/h10,12,15-16H,2-9,11,13-14H2,1H3,(H2,20,21,24)
• InChIKey: IWCJZCMNRFKADT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.160958
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7297023
• LogD (pH = 7.4): 0.84835523
• Log P: 1.2730412
• 摩尔折射率: 96.0104 cm^3
• 极化性: 37.097378 Å^3
• 极化表面积: 62.19 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: 2
• Log P: 1.5
• LOG S: -2.91
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6