1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-phenylpiperidin-4-yl]ethan-1-one

• ChemBase编号: 456428
• 分子式: C22H25NO3
• 平均质量: 351.4388
• 单一同位素质量: 351.18344367
• SMILES: C1(CCN(Cc2cc3c(OCCO3)cc2)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)C1(CCN(CC1)Cc1ccc2c(c1)OCCO2)c1ccccc1
• InChI: InChI=1S/C22H25NO3/c1-17(24)22(19-5-3-2-4-6-19)9-11-23(12-10-22)16-18-7-8-20-21(15-18)26-14-13-25-20/h2-8,15H,9-14,16H2,1H3
• InChIKey: LXPIZQXHEQLFRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-phenylpiperidin-4-yl]ethan-1-one
• IUPAC传统名: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-phenylpiperidin-4-yl]ethanone
• 别名: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-phenyl-4-piperidinyl]ethanone

理论计算性质

JChem

• Acid pKa: 18.586557
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1174678
• LogD (pH = 7.4): 2.8729115
• Log P: 3.5203295
• 摩尔折射率: 102.0871 cm^3
• 极化性: 39.831776 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.21
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4