2-methoxy-4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine-3-carbonitrile

• ChemBase编号: 746118
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c1(c(c2cc(C(N3CCCC3)C)ccc2)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(OC)nccc1c1cccc(c1)C(N1CCCC1)C
• InChI: InChI=1S/C19H21N3O/c1-14(22-10-3-4-11-22)15-6-5-7-16(12-15)17-8-9-21-19(23-2)18(17)13-20/h5-9,12,14H,3-4,10-11H2,1-2H3
• InChIKey: RPDPSHMCGCPAHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine-3-carbonitrile
• 别名: 2-methoxy-4-[3-(1-pyrrolidin-1-ylethyl)phenyl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.04738981
• LogD (pH = 7.4): 1.2377048
• Log P: 3.4594505
• 摩尔折射率: 92.0381 cm^3
• 极化性: 36.62837 Å^3
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.7
• LOG S: -3.86
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 4