6-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide

• ChemBase编号: 860925
• 分子式: C17H17Cl2N3O2
• 平均质量: 366.24178
• 单一同位素质量: 365.06978216
• SMILES: c1(c(c(Oc2ncc(C(=O)N)cc2)ccc1Cl)Cl)CN1CCCC1
• Canonical SMILES: Clc1ccc(c(c1CN1CCCC1)Cl)Oc1ccc(cn1)C(=O)N
• InChI: InChI=1S/C17H17Cl2N3O2/c18-13-4-5-14(16(19)12(13)10-22-7-1-2-8-22)24-15-6-3-11(9-21-15)17(20)23/h3-6,9H,1-2,7-8,10H2,(H2,20,23)
• InChIKey: JHRSNICRVYIBPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide
• IUPAC传统名: 6-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide
• 别名: 6-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.468998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7484674
• LogD (pH = 7.4): 3.1111834
• Log P: 3.256242
• 摩尔折射率: 95.2271 cm^3
• 极化性: 36.403973 Å^3
• 极化表面积: 68.45 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.24
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5