N-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)-6-[2-(pyrrolidin-1-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 657246
• 分子式: C22H26FN3O
• 平均质量: 367.4597432
• 单一同位素质量: 367.20599069
• SMILES: C(=O)(c1cnc(CCN2CCCC2)cc1)N(Cc1ccc(F)cc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1ccc(nc1)CCN1CCCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H26FN3O/c1-2-12-26(17-18-5-8-20(23)9-6-18)22(27)19-7-10-21(24-16-19)11-15-25-13-3-4-14-25/h2,5-10,16H,1,3-4,11-15,17H2
• InChIKey: RMLWTAMWAPLRCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)-6-[2-(pyrrolidin-1-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)-6-[2-(pyrrolidin-1-yl)ethyl]pyridine-3-carboxamide
• 别名: N-allyl-N-(4-fluorobenzyl)-6-(2-pyrrolidin-1-ylethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.18105596
• LogD (pH = 7.4): 1.8262154
• Log P: 3.3176696
• 摩尔折射率: 107.0255 cm^3
• 极化性: 40.396957 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.77
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8