N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2,3-dimethoxy-N-(2-methoxyethyl)benzamide

• ChemBase编号: 467292
• 分子式: C25H33FN2O4
• 平均质量: 444.5389232
• 单一同位素质量: 444.24243577
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(F)cccc3)CC2)CCOC)c(c(OC)ccc1)OC
• Canonical SMILES: COCCN(C(=O)c1cccc(c1OC)OC)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H33FN2O4/c1-30-16-15-28(25(29)21-8-6-10-23(31-2)24(21)32-3)17-19-11-13-27(14-12-19)18-20-7-4-5-9-22(20)26/h4-10,19H,11-18H2,1-3H3
• InChIKey: UJRPITIDGMQGFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2,3-dimethoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2,3-dimethoxy-N-(2-methoxyethyl)benzamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2,3-dimethoxy-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.77374643
• LogD (pH = 7.4): 2.5403311
• Log P: 3.2635021
• 摩尔折射率: 123.9978 cm^3
• 极化性: 47.361607 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.01
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7