6-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide

• ChemBase编号: 513704
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(C(=O)N)cnc(Oc2cc(CN3CCCC3)cc(c2)C)cc1
• Canonical SMILES: Cc1cc(Oc2ccc(cn2)C(=O)N)cc(c1)CN1CCCC1
• InChI: InChI=1S/C18H21N3O2/c1-13-8-14(12-21-6-2-3-7-21)10-16(9-13)23-17-5-4-15(11-20-17)18(19)22/h4-5,8-11H,2-3,6-7,12H2,1H3,(H2,19,22)
• InChIKey: WJXHEKRTEGQHJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide
• IUPAC传统名: 6-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide
• 别名: 6-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenoxy]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.476542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5324715
• LogD (pH = 7.4): 1.1390954
• Log P: 2.561574
• 摩尔折射率: 90.6587 cm^3
• 极化性: 34.357883 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: 2.24
• LOG S: -3.38
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5