3-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 397964
• 分子式: C23H36FN3O2
• 平均质量: 405.5492432
• 单一同位素质量: 405.27915563
• SMILES: N1(Cc2c(cc(cc2)OC)F)CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCCC(C1)CCC(=O)N(C1CCN(CC1)C)C
• InChI: InChI=1S/C23H36FN3O2/c1-25-13-10-20(11-14-25)26(2)23(28)9-6-18-5-4-12-27(16-18)17-19-7-8-21(29-3)15-22(19)24/h7-8,15,18,20H,4-6,9-14,16-17H2,1-3H3
• InChIKey: ILAMTAGXBCMVLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-[1-(2-fluoro-4-methoxybenzyl)-3-piperidinyl]-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9281645
• LogD (pH = 7.4): 0.56026906
• Log P: 2.3511233
• 摩尔折射率: 115.828 cm^3
• 极化性: 44.76286 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -1.88
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6