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

• ChemBase编号: 421720
• 分子式: C23H29FN2O2
• 平均质量: 384.4869632
• 单一同位素质量: 384.2213064
• SMILES: C(=O)(N(CC1CCN(CCc2c(OC)cccc2)CC1)C)c1cc(F)ccc1
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)c1cccc(c1)F)C
• InChI: InChI=1S/C23H29FN2O2/c1-25(23(27)20-7-5-8-21(24)16-20)17-18-10-13-26(14-11-18)15-12-19-6-3-4-9-22(19)28-2/h3-9,16,18H,10-15,17H2,1-2H3
• InChIKey: IYPICGLPSFAILP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6450224
• LogD (pH = 7.4): 2.3060827
• Log P: 3.7568102
• 摩尔折射率: 111.2461 cm^3
• 极化性: 42.216248 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: 3.52
• LOG S: -4.18
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6