N-[2-(dimethylamino)ethyl]-2,3-difluoro-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 644189
• 分子式: C25H33F2N3O2
• 平均质量: 445.5452264
• 单一同位素质量: 445.25408375
• SMILES: c1(C(=O)N(CC2CN(Cc3c(OC)cccc3)CCC2)CCN(C)C)c(c(F)ccc1)F
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)c1cccc(c1F)F)CCN(C)C
• InChI: InChI=1S/C25H33F2N3O2/c1-28(2)14-15-30(25(31)21-10-6-11-22(26)24(21)27)17-19-8-7-13-29(16-19)18-20-9-4-5-12-23(20)32-3/h4-6,9-12,19H,7-8,13-18H2,1-3H3
• InChIKey: ZFSFPEGPKLNWKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2,3-difluoro-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2,3-difluoro-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)benzamide
• 别名: N-[2-(dimethylamino)ethyl]-2,3-difluoro-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9396948
• LogD (pH = 7.4): 1.5844918
• Log P: 3.671052
• 摩尔折射率: 124.6278 cm^3
• 极化性: 47.168884 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.7
• LOG S: -2.32
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7