N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propanamide

• ChemBase编号: 584798
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c12cc(NC(=O)CCC3CCN(Cc4ccncc4)CC3)ccc1OCCO2
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H27N3O3/c26-22(24-19-2-3-20-21(15-19)28-14-13-27-20)4-1-17-7-11-25(12-8-17)16-18-5-9-23-10-6-18/h2-3,5-6,9-10,15,17H,1,4,7-8,11-14,16H2,(H,24,26)
• InChIKey: FNCSGVFQNPQFDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-pyridinylmethyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.30224
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7617272
• LogD (pH = 7.4): 0.90197676
• Log P: 2.3506854
• 摩尔折射率: 109.2365 cm^3
• 极化性: 41.89524 Å^3
• 极化表面积: 63.69 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: 2.67
• LOG S: -3.83
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6