6-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide

• ChemBase编号: 717717
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(CN2CCCC2)c(ccc(c1)Oc1ncc(C(=O)N)cc1)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)Oc1ccc(cn1)C(=O)N
• InChI: InChI=1S/C18H21N3O3/c1-23-16-6-5-15(10-14(16)12-21-8-2-3-9-21)24-17-7-4-13(11-20-17)18(19)22/h4-7,10-11H,2-3,8-9,12H2,1H3,(H2,19,22)
• InChIKey: SMHCPJHUTCCETE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.477499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6909729
• LogD (pH = 7.4): 1.0820451
• Log P: 1.8904814
• 摩尔折射率: 92.0807 cm^3
• 极化性: 35.115234 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: 1.19
• LOG S: -2.6
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 6