N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 713191
• 分子式: C22H32FN3O2
• 平均质量: 389.5067832
• 单一同位素质量: 389.2478555
• SMILES: N1(C(=O)CCCC1)CC(=O)N(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1ccccc1F)C)CN1CCCCC1=O
• InChI: InChI=1S/C22H32FN3O2/c1-24(22(28)17-26-13-5-4-10-21(26)27)15-18-7-6-12-25(16-18)14-11-19-8-2-3-9-20(19)23/h2-3,8-9,18H,4-7,10-17H2,1H3
• InChIKey: FNXFJSBVFLTFFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-2-(2-oxo-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.509977
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0972276
• LogD (pH = 7.4): 0.62227494
• Log P: 1.8918281
• 摩尔折射率: 109.2101 cm^3
• 极化性: 41.86609 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.82
• LOG S: -2.08
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7