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

• ChemBase编号: 360526
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: N1(Cc2c3c(ncc2)cccc3)CCC(CCC(=O)Nc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C26H29N3O3/c30-26(28-21-6-7-24-25(17-21)32-16-15-31-24)8-5-19-10-13-29(14-11-19)18-20-9-12-27-23-4-2-1-3-22(20)23/h1-4,6-7,9,12,17,19H,5,8,10-11,13-16,18H2,(H,28,30)
• InChIKey: SAXDSMRIEXYRNN-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-(quinolin-4-ylmethyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(quinolin-4-ylmethyl)piperidin-4-yl]propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-quinolinylmethyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.302246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3399263
• LogD (pH = 7.4): 1.6269177
• Log P: 3.7260125
• 摩尔折射率: 125.3147 cm^3
• 极化性: 49.42484 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: 4.06
• LOG S: -4.96
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6