N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide

• ChemBase编号: 449782
• 分子式: C24H29FN2O2
• 平均质量: 396.4976632
• 单一同位素质量: 396.2213064
• SMILES: C1(C(=O)N(CC2CCN(CCc3cc(F)ccc3)CC2)C)Oc2c(C1)cccc2
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)C1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C24H29FN2O2/c1-26(24(28)23-16-20-6-2-3-8-22(20)29-23)17-19-10-13-27(14-11-19)12-9-18-5-4-7-21(25)15-18/h2-8,15,19,23H,9-14,16-17H2,1H3
• InChIKey: FYRYJDHJOQFNDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.7222595
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8998737
• LogD (pH = 7.4): 2.6382234
• Log P: 3.8290553
• 摩尔折射率: 113.1294 cm^3
• 极化性: 43.54468 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.88
• LOG S: -4.01
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6