N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(isoquinolin-5-ylmethyl)piperidin-4-yl]propanamide

• ChemBase编号: 842621
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: N1(Cc2c3c(cncc3)ccc2)CCC(CCC(=O)Nc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C26H29N3O3/c30-26(28-22-5-6-24-25(16-22)32-15-14-31-24)7-4-19-9-12-29(13-10-19)18-21-3-1-2-20-17-27-11-8-23(20)21/h1-3,5-6,8,11,16-17,19H,4,7,9-10,12-15,18H2,(H,28,30)
• InChIKey: JWTDETCGQBMZHG-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-(isoquinolin-5-ylmethyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(isoquinolin-5-ylmethyl)piperidin-4-yl]propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(5-isoquinolinylmethyl)-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): -0.08261626
• LogD (pH = 7.4): 1.2250311
• Log P: 3.340162
• 摩尔折射率: 125.6867 cm^3
• 极化性: 49.41922 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: 3.85
• LOG S: -4.85
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6