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

• ChemBase编号: 675682
• 分子式: C24H31FN2O3
• 平均质量: 414.5129432
• 单一同位素质量: 414.23187108
• SMILES: C(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(=O)N(CC1CCCN(C1)CCc1ccccc1OC)C
• InChI: InChI=1S/C24H31FN2O3/c1-26(24(28)20-10-11-23(30-3)21(25)15-20)16-18-7-6-13-27(17-18)14-12-19-8-4-5-9-22(19)29-2/h4-5,8-11,15,18H,6-7,12-14,16-17H2,1-3H3
• InChIKey: MDQHNCAPICFHBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4804436
• LogD (pH = 7.4): 2.108189
• Log P: 3.6406956
• 摩尔折射率: 117.6105 cm^3
• 极化性: 44.74011 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.92
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6