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

• ChemBase编号: 647905
• 分子式: C17H16ClN3O
• 平均质量: 313.78144
• 单一同位素质量: 313.09818983
• SMILES: c1(c(C#N)cccn1)Oc1c(cc(CN2CCCC2)cc1)Cl
• Canonical SMILES: N#Cc1cccnc1Oc1ccc(cc1Cl)CN1CCCC1
• InChI: InChI=1S/C17H16ClN3O/c18-15-10-13(12-21-8-1-2-9-21)5-6-16(15)22-17-14(11-19)4-3-7-20-17/h3-7,10H,1-2,8-9,12H2
• InChIKey: WHBQHMDYBWRJPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2792715
• LogD (pH = 7.4): 3.0307074
• Log P: 3.657653
• 摩尔折射率: 87.0655 cm^3
• 极化性: 33.481407 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: 2.82
• LOG S: -3.15
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 4