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

• ChemBase编号: 494897
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(c(C#N)cccn1)Oc1cc(c(CN2CCCC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1CN1CCCC1)Oc1ncccc1C#N
• InChI: InChI=1S/C18H19N3O2/c1-22-17-11-16(23-18-14(12-19)5-4-8-20-18)7-6-15(17)13-21-9-2-3-10-21/h4-8,11H,2-3,9-10,13H2,1H3
• InChIKey: XGCQTCXXSNGDCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18210919
• LogD (pH = 7.4): 1.9540976
• Log P: 2.8959372
• 摩尔折射率: 88.7239 cm^3
• 极化性: 34.112633 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: 1.65
• LOG S: -2.12
• 极化表面积: 58.38 Å^2
• 可自由旋转的化学键: 5