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

• ChemBase编号: 517118
• 分子式: C23H29FN2O2
• 平均质量: 384.4869632
• 单一同位素质量: 384.2213064
• SMILES: C(=O)(c1c(OC)cccc1)N(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: COc1ccccc1C(=O)N(CC1CCN(CC1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C23H29FN2O2/c1-25(23(27)21-8-3-4-9-22(21)28-2)17-19-11-14-26(15-12-19)13-10-18-6-5-7-20(24)16-18/h3-9,16,19H,10-15,17H2,1-2H3
• InChIKey: HEDLBSDKEKGVSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.82762843
• LogD (pH = 7.4): 2.5659783
• Log P: 3.7568102
• 摩尔折射率: 111.2461 cm^3
• 极化性: 42.217648 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.15
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6