2,6-dimethoxy-3-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 790831
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCOC)CC2)c(nc(cc1)OC)OC
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)c1ccc(nc1OC)OC
• InChI: InChI=1S/C19H26N4O4/c1-25-13-12-22-11-8-20-17(22)14-6-9-23(10-7-14)19(24)15-4-5-16(26-2)21-18(15)27-3/h4-5,8,11,14H,6-7,9-10,12-13H2,1-3H3
• InChIKey: PCUOFMGRWZTRKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-3-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2,6-dimethoxy-3-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• 别名: 2,6-dimethoxy-3-({4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7057184
• LogD (pH = 7.4): 1.3486364
• Log P: 1.3781358
• 摩尔折射率: 101.4582 cm^3
• 极化性: 38.384796 Å^3
• 极化表面积: 78.71 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: 6
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.19
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 7