2-methoxyethyl 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate

• ChemBase编号: 718787
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: n1(c(ncc1)C1CCN(C(=O)OCCOC)CC1)CC1CC1
• Canonical SMILES: COCCOC(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C16H25N3O3/c1-21-10-11-22-16(20)18-7-4-14(5-8-18)15-17-6-9-19(15)12-13-2-3-13/h6,9,13-14H,2-5,7-8,10-12H2,1H3
• InChIKey: WFMHQHBWMQYNBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
• IUPAC传统名: 2-methoxyethyl 4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carboxylate
• 别名: 2-methoxyethyl 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5875778
• LogD (pH = 7.4): 1.2374122
• Log P: 1.2679297
• 摩尔折射率: 82.9568 cm^3
• 极化性: 32.168915 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.19
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7