6-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-2-carbonitrile

• ChemBase编号: 816728
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(c(cc(Oc2nc(C#N)ccc2)cc1)OC)CN1CCCC1
• Canonical SMILES: COc1cc(ccc1CN1CCCC1)Oc1cccc(n1)C#N
• InChI: InChI=1S/C18H19N3O2/c1-22-17-11-16(23-18-6-4-5-15(12-19)20-18)8-7-14(17)13-21-9-2-3-10-21/h4-8,11H,2-3,9-10,13H2,1H3
• InChIKey: MKBJYFBUHPDDKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-2-carbonitrile
• IUPAC传统名: 6-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-2-carbonitrile
• 别名: 6-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5657302
• LogD (pH = 7.4): 2.3375888
• Log P: 3.2817876
• 摩尔折射率: 88.3519 cm^3
• 极化性: 34.11587 Å^3
• 极化表面积: 58.38 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: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.19
• 极化表面积: 58.38 Å^2
• 可自由旋转的化学键: 5