N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,3-dimethyl-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase编号: 724090
• 分子式: C21H29FN2O3
• 平均质量: 376.4649632
• 单一同位素质量: 376.21622102
• SMILES: C1(=C(OCCO1)C)C(=O)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: CN(C(=O)C1=C(C)OCCO1)CC1CCN(CC1)CCc1ccccc1F
• InChI: InChI=1S/C21H29FN2O3/c1-16-20(27-14-13-26-16)21(25)23(2)15-17-7-10-24(11-8-17)12-9-18-5-3-4-6-19(18)22/h3-6,17H,7-15H2,1-2H3
• InChIKey: SIDZWQUUPJFKCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,3-dimethyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,3-dimethyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N,3-dimethyl-5,6-dihydro-1,4-dioxine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0785968
• LogD (pH = 7.4): 0.664104
• Log P: 1.833999
• 摩尔折射率: 106.0577 cm^3
• 极化性: 39.964584 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: 3.31
• LOG S: -3.49
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6