(2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)urea

• ChemBase编号: 623194
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)CNC(=O)N)CCC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C16H25N5O2/c17-16(23)19-9-14(22)20-7-2-5-13(11-20)15-18-6-8-21(15)10-12-3-1-4-12/h6,8,12-13H,1-5,7,9-11H2,(H3,17,19,23)
• InChIKey: VJPHKQAJURORLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)urea
• IUPAC传统名: 2-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-oxoethylurea
• 别名: N-(2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-oxoethyl)urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.670498
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.80937785
• LogD (pH = 7.4): -0.17152226
• Log P: -0.14273863
• 摩尔折射率: 86.2169 cm^3
• 极化性: 33.13702 Å^3
• 极化表面积: 93.25 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: 0.08
• LOG S: -2.91
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5