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

• ChemBase编号: 595478
• 分子式: C24H31NO3
• 平均质量: 381.50784
• 单一同位素质量: 381.23039386
• SMILES: N1(CC(CO)(CCCc2ccccc2)CCC1)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H31NO3/c26-19-24(11-4-8-20-6-2-1-3-7-20)12-5-13-25(18-24)17-21-9-10-22-23(16-21)28-15-14-27-22/h1-3,6-7,9-10,16,26H,4-5,8,11-15,17-19H2
• InChIKey: CWGNUBUEEUPDHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.071244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4177508
• LogD (pH = 7.4): 3.1829476
• Log P: 4.207854
• 摩尔折射率: 112.2425 cm^3
• 极化性: 43.99384 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.62
• LOG S: -3.88
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7