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

• ChemBase编号: 444580
• 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(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)C1=C(C)OCCO1)C
• InChI: InChI=1S/C21H29FN2O3/c1-16-20(27-14-13-26-16)21(25)23(2)15-18-8-11-24(12-9-18)10-7-17-3-5-19(22)6-4-17/h3-6,18H,7-15H2,1-2H3
• InChIKey: WXTIYESZIMXYDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,3-dimethyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,3-dimethyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: N-({1-[2-(4-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): -1.3384852
• LogD (pH = 7.4): 0.27961937
• Log P: 1.833999
• 摩尔折射率: 106.0577 cm^3
• 极化性: 39.962868 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: -3.61
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6