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

• ChemBase编号: 524657
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(c(C(=O)N)cccn1)Oc1cc(CN2CCCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)Oc1ncccc1C(=O)N
• InChI: InChI=1S/C18H21N3O3/c1-23-16-7-6-14(11-13(16)12-21-9-2-3-10-21)24-18-15(17(19)22)5-4-8-20-18/h4-8,11H,2-3,9-10,12H2,1H3,(H2,19,22)
• InChIKey: VKRYMPHSNWUWEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.485863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6709131
• LogD (pH = 7.4): 1.101184
• Log P: 1.8904814
• 摩尔折射率: 92.0807 cm^3
• 极化性: 35.11765 Å^3
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.23
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 6