N-{1-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylpyridine-2-carboxamide

• ChemBase编号: 832806
• 分子式: C29H31N3O4
• 平均质量: 485.57414
• 单一同位素质量: 485.23145649
• SMILES: C1(C(=O)N2CCC(C(N(C(=O)c3ncccc3)C)Cc3ccccc3)CC2)Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N1CCC(CC1)C(N(C(=O)c1ccccn1)C)Cc1ccccc1
• InChI: InChI=1S/C29H31N3O4/c1-31(28(33)23-11-7-8-16-30-23)24(19-21-9-3-2-4-10-21)22-14-17-32(18-15-22)29(34)27-20-35-25-12-5-6-13-26(25)36-27/h2-13,16,22,24,27H,14-15,17-20H2,1H3
• InChIKey: QBWLFGPEUDQAFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-{1-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylpyridine-2-carboxamide
• 别名: N-{1-[1-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.689603
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6262667
• LogD (pH = 7.4): 3.62628
• Log P: 3.6262825
• 摩尔折射率: 136.1806 cm^3
• 极化性: 52.819496 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.26
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6