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

• ChemBase编号: 465980
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(n(ccn1)C)CN1CC(CNC(=O)NC2CCCC2)CCC1
• Canonical SMILES: O=C(NC1CCCC1)NCC1CCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C17H29N5O/c1-21-10-8-18-16(21)13-22-9-4-5-14(12-22)11-19-17(23)20-15-6-2-3-7-15/h8,10,14-15H,2-7,9,11-13H2,1H3,(H2,19,20,23)
• InChIKey: FUFPEFOZRKWQEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.998012
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7393013
• LogD (pH = 7.4): 0.65313447
• Log P: 0.87002933
• 摩尔折射率: 91.3106 cm^3
• 极化性: 35.257385 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.47
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5