N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-4-methoxy-N-(2-methoxyethyl)-3-methylbenzamide

• ChemBase编号: 352355
• 分子式: C25H33FN2O3
• 平均质量: 428.5395232
• 单一同位素质量: 428.24752115
• SMILES: C(=O)(N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC)c1cc(c(cc1)OC)C
• Canonical SMILES: COCCN(C(=O)c1ccc(c(c1)C)OC)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H33FN2O3/c1-19-16-21(8-9-24(19)31-3)25(29)28(14-15-30-2)17-20-10-12-27(13-11-20)18-22-6-4-5-7-23(22)26/h4-9,16,20H,10-15,17-18H2,1-3H3
• InChIKey: LXAZEKBGCQILDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4448389
• LogD (pH = 7.4): 3.2114236
• Log P: 3.9345949
• 摩尔折射率: 122.5758 cm^3
• 极化性: 46.592354 Å^3
• 极化表面积: 42.01 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: 4.26
• LOG S: -3.92
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7