N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 473089
• 分子式: C24H29FN2O3
• 平均质量: 412.4970632
• 单一同位素质量: 412.21622102
• SMILES: C(=O)(N(CC1CN(CCc2c(F)cccc2)CCC1)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)OCCO2)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C24H29FN2O3/c1-26(24(28)20-8-9-22-23(15-20)30-14-13-29-22)16-18-5-4-11-27(17-18)12-10-19-6-2-3-7-21(19)25/h2-3,6-9,15,18H,4-5,10-14,16-17H2,1H3
• InChIKey: UWTBLEWZRVVWBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49042806
• LogD (pH = 7.4): 2.2135546
• Log P: 3.4691706
• 摩尔折射率: 115.6415 cm^3
• 极化性: 44.017616 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.06
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6