N-benzyl-1-(3-fluoro-4-methoxybenzoyl)-N-methylpiperidin-3-amine

• ChemBase编号: 566031
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: N1(C(=O)c2cc(c(cc2)OC)F)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCCC(C1)N(Cc1ccccc1)C
• InChI: InChI=1S/C21H25FN2O2/c1-23(14-16-7-4-3-5-8-16)18-9-6-12-24(15-18)21(25)17-10-11-20(26-2)19(22)13-17/h3-5,7-8,10-11,13,18H,6,9,12,14-15H2,1-2H3
• InChIKey: IZRVLKZXZWPIRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-(3-fluoro-4-methoxybenzoyl)-N-methylpiperidin-3-amine
• IUPAC传统名: N-benzyl-1-(3-fluoro-4-methoxybenzoyl)-N-methylpiperidin-3-amine
• 别名: N-benzyl-1-(3-fluoro-4-methoxybenzoyl)-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.41057825
• LogD (pH = 7.4): 2.102873
• Log P: 3.464951
• 摩尔折射率: 101.4523 cm^3
• 极化性: 38.608482 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.76
• LOG S: -2.88
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4