N-(4-fluoro-3-methylphenyl)-3-(morpholin-4-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 566572
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: C(=O)(N1CC(CN2CCOCC2)CCC1)Nc1cc(c(cc1)F)C
• Canonical SMILES: O=C(N1CCCC(C1)CN1CCOCC1)Nc1ccc(c(c1)C)F
• InChI: InChI=1S/C18H26FN3O2/c1-14-11-16(4-5-17(14)19)20-18(23)22-6-2-3-15(13-22)12-21-7-9-24-10-8-21/h4-5,11,15H,2-3,6-10,12-13H2,1H3,(H,20,23)
• InChIKey: ARRICIMQRJBCRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-3-methylphenyl)-3-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-fluoro-3-methylphenyl)-3-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• 别名: N-(4-fluoro-3-methylphenyl)-3-(morpholin-4-ylmethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.728723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38785934
• LogD (pH = 7.4): 1.9858675
• Log P: 2.2913492
• 摩尔折射率: 93.8935 cm^3
• 极化性: 35.12222 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.09
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3