3-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 753494
• 分子式: C24H32FN3O2
• 平均质量: 413.5281832
• 单一同位素质量: 413.2478555
• SMILES: c1(CN2CC(CCC(=O)N(CCc3ncccc3)C)CCC2)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)CCC(=O)N(CCc1ccccn1)C)F
• InChI: InChI=1S/C24H32FN3O2/c1-27(15-12-21-7-3-4-13-26-21)24(29)11-8-19-6-5-14-28(17-19)18-20-16-22(30-2)9-10-23(20)25/h3-4,7,9-10,13,16,19H,5-6,8,11-12,14-15,17-18H2,1-2H3
• InChIKey: MLLKSGHPZNWZPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-[1-(2-fluoro-5-methoxybenzyl)-3-piperidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7571594
• LogD (pH = 7.4): 2.5465717
• Log P: 3.1496027
• 摩尔折射率: 117.0098 cm^3
• 极化性: 45.292194 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.76
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8