6-{[(3-fluorophenyl)methyl]amino}-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 848375
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(NCc2cc(F)ccc2)cc1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)NCc1cccc(c1)F
• InChI: InChI=1S/C21H27FN4O/c1-26-12-3-2-7-19(26)10-11-23-21(27)17-8-9-20(25-15-17)24-14-16-5-4-6-18(22)13-16/h4-6,8-9,13,15,19H,2-3,7,10-12,14H2,1H3,(H,23,27)(H,24,25)
• InChIKey: UQJOQOPQSGTWDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(3-fluorophenyl)methyl]amino}-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 6-{[(3-fluorophenyl)methyl]amino}-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 6-[(3-fluorobenzyl)amino]-N-[2-(1-methyl-2-piperidinyl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.63364
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6418161
• LogD (pH = 7.4): 0.95538795
• Log P: 2.753038
• 摩尔折射率: 107.9092 cm^3
• 极化性: 40.018925 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.03
• LOG S: -4.92
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7