3-{[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 326373
• 分子式: C24H27N3O5
• 平均质量: 437.48828
• 单一同位素质量: 437.19507098
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC(Oc2cc(C(=O)NCc3ncccc3)ccc2)CC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C24H27N3O5/c1-17-22(31-14-13-30-17)24(29)27-11-8-20(9-12-27)32-21-7-4-5-18(15-21)23(28)26-16-19-6-2-3-10-25-19/h2-7,10,15,20H,8-9,11-14,16H2,1H3,(H,26,28)
• InChIKey: PJVLUTUNVXCWBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 3-{[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• 别名: 3-({1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-4-piperidinyl}oxy)-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.435024
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.48758587
• LogD (pH = 7.4): 0.5053247
• Log P: 0.50555605
• 摩尔折射率: 120.0974 cm^3
• 极化性: 45.55189 Å^3
• 极化表面积: 89.99 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: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -5.67
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 6