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

• ChemBase编号: 716889
• 分子式: C24H31NO3
• 平均质量: 381.50784
• 单一同位素质量: 381.23039386
• SMILES: N1(Cc2cc3c(OCCO3)cc2)CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H31NO3/c26-19-24(10-4-7-20-5-2-1-3-6-20)11-13-25(14-12-24)18-21-8-9-22-23(17-21)28-16-15-27-22/h1-3,5-6,8-9,17,26H,4,7,10-16,18-19H2
• InChIKey: JKCQEDGSTDRSGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.105743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2893294
• LogD (pH = 7.4): 3.0575461
• Log P: 4.051946
• 摩尔折射率: 112.3965 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: -4.15
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7