3,4-difluoro-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)benzamide

• ChemBase编号: 542187
• 分子式: C22H26F2N2O
• 平均质量: 372.4514464
• 单一同位素质量: 372.2013199
• SMILES: C(=O)(N(CC1CN(CCC1)C)CCc1ccccc1)c1cc(c(cc1)F)F
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1ccc(c(c1)F)F)CCc1ccccc1
• InChI: InChI=1S/C22H26F2N2O/c1-25-12-5-8-18(15-25)16-26(13-11-17-6-3-2-4-7-17)22(27)19-9-10-20(23)21(24)14-19/h2-4,6-7,9-10,14,18H,5,8,11-13,15-16H2,1H3
• InChIKey: KECMNJKLYQNSEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-difluoro-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)benzamide
• IUPAC传统名: 3,4-difluoro-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)benzamide
• 别名: 3,4-difluoro-N-[(1-methyl-3-piperidinyl)methyl]-N-(2-phenylethyl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0124046
• LogD (pH = 7.4): 2.6882825
• Log P: 4.09874
• 摩尔折射率: 104.9005 cm^3
• 极化性: 39.433506 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.45
• LOG S: -4.26
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6