N-ethyl-N-methyl-6-[4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide

• ChemBase编号: 534185
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(c1cnc(Oc2ccc(CN3CCCC3)cc2)cc1)N(CC)C
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)Oc1ccc(cc1)CN1CCCC1)C
• InChI: InChI=1S/C20H25N3O2/c1-3-22(2)20(24)17-8-11-19(21-14-17)25-18-9-6-16(7-10-18)15-23-12-4-5-13-23/h6-11,14H,3-5,12-13,15H2,1-2H3
• InChIKey: GAQGHXABSKZTHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3315293
• LogD (pH = 7.4): 1.2771182
• Log P: 2.8523128
• 摩尔折射率: 100.1595 cm^3
• 极化性: 38.119617 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.11
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6