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

• ChemBase编号: 669636
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(Cc2cc3c(OCCO3)cc2)CCC(CCC(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H28N2O3/c26-23(24-20-4-2-1-3-5-20)9-7-18-10-12-25(13-11-18)17-19-6-8-21-22(16-19)28-15-14-27-21/h1-6,8,16,18H,7,9-15,17H2,(H,24,26)
• InChIKey: GHBWLIJOVMHVKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.203859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.63790464
• LogD (pH = 7.4): 2.3759062
• Log P: 3.5683577
• 摩尔折射率: 111.3934 cm^3
• 极化性: 42.796974 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.08
• LOG S: -4.5
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6