N-[(4-fluorophenyl)methyl]-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 345029
• 分子式: C21H27FN2O4
• 平均质量: 390.4484832
• 单一同位素质量: 390.19548557
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C21H27FN2O4/c1-15-20(28-13-12-27-15)21(26)24-10-8-16(9-11-24)4-7-19(25)23-14-17-2-5-18(22)6-3-17/h2-3,5-6,16H,4,7-14H2,1H3,(H,23,25)
• InChIKey: AFLYNBWCBVCZJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.789908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1809447
• LogD (pH = 7.4): 1.1809452
• Log P: 1.1809452
• 摩尔折射率: 105.3105 cm^3
• 极化性: 39.762566 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 2.67
• LOG S: -5.11
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6