1-(2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-3,3-dimethylurea

• ChemBase编号: 609532
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: n1(c(ncc1)C1CCN(C(=O)CNC(=O)N(C)C)CC1)CC1CC1
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C17H27N5O2/c1-20(2)17(24)19-11-15(23)21-8-5-14(6-9-21)16-18-7-10-22(16)12-13-3-4-13/h7,10,13-14H,3-6,8-9,11-12H2,1-2H3,(H,19,24)
• InChIKey: WYWUGEWSTYTAOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-3,3-dimethylurea
• IUPAC传统名: 1-(2-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-3,3-dimethylurea
• 别名: N'-(2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-oxoethyl)-N,N-dimethylurea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.802087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9762147
• LogD (pH = 7.4): -0.32638013
• Log P: -0.29586262
• 摩尔折射率: 91.5633 cm^3
• 极化性: 34.970936 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 0.49
• LOG S: -2.05
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5