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

• ChemBase编号: 562489
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(c(C(=O)N)cccn1)Oc1c(cc(cc1C)CN1CCCC1)C
• Canonical SMILES: Cc1cc(CN2CCCC2)cc(c1Oc1ncccc1C(=O)N)C
• InChI: InChI=1S/C19H23N3O2/c1-13-10-15(12-22-8-3-4-9-22)11-14(2)17(13)24-19-16(18(20)23)6-5-7-21-19/h5-7,10-11H,3-4,8-9,12H2,1-2H3,(H2,20,23)
• InChIKey: OSDWWPROEBDZOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.484027
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15302363
• LogD (pH = 7.4): 1.4134394
• Log P: 3.0749955
• 摩尔折射率: 95.6999 cm^3
• 极化性: 36.126945 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: 2.26
• LOG S: -3.5
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5