3-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 607342
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: C1(C(=O)N2CCC(CC2)CCC(=O)NCc2cnccc2)Oc2c(OC1)cccc2
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C23H27N3O4/c27-22(25-15-18-4-3-11-24-14-18)8-7-17-9-12-26(13-10-17)23(28)21-16-29-19-5-1-2-6-20(19)30-21/h1-6,11,14,17,21H,7-10,12-13,15-16H2,(H,25,27)
• InChIKey: WLEWEJDZMAWDGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-[1-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-4-piperidinyl]-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.688295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.374003
• LogD (pH = 7.4): 1.4455264
• Log P: 1.4465424
• 摩尔折射率: 111.1935 cm^3
• 极化性: 43.446304 Å^3
• 极化表面积: 80.76 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: 1
• Log P: 1.52
• LOG S: -3.38
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6