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

• ChemBase编号: 719711
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: N1(C(=O)CCn2c(ncc2)CC)C(CCc2n(ccn2)C)CCCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCCC1CCc1nccn1C
• InChI: InChI=1S/C19H29N5O/c1-3-17-20-11-15-23(17)13-9-19(25)24-12-5-4-6-16(24)7-8-18-21-10-14-22(18)2/h10-11,14-16H,3-9,12-13H2,1-2H3
• InChIKey: UZRQTRKNNKKYOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-{2-[2-(1-methylimidazol-2-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.13129638
• LogD (pH = 7.4): 1.3606386
• Log P: 1.5961107
• 摩尔折射率: 98.4344 cm^3
• 极化性: 37.81252 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.67
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7