2-amino-1-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]-2-methylpropan-1-one

• ChemBase编号: 671878
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: N1(C(=O)C(N)(C)C)CC(C(=O)c2c(ccc(c2)F)OC)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)C(=O)C(N)(C)C)F
• InChI: InChI=1S/C17H23FN2O3/c1-17(2,19)16(22)20-8-4-5-11(10-20)15(21)13-9-12(18)6-7-14(13)23-3/h6-7,9,11H,4-5,8,10,19H2,1-3H3
• InChIKey: IDRGOGIQWIQDJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]-2-methylpropan-1-one
• IUPAC传统名: 2-amino-1-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]-2-methylpropan-1-one
• 别名: (5-fluoro-2-methoxyphenyl)[1-(2-methylalanyl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 15.662509
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2182395
• LogD (pH = 7.4): 0.39340204
• Log P: 1.4627519
• 摩尔折射率: 85.5508 cm^3
• 极化性: 33.015945 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.26
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 4