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

• ChemBase编号: 459923
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: N1(Cc2cc3c(OCCO3)cc2)CCC(Cc2cc(OC)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc2c(c1)OCCO2)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H29NO4/c1-26-20-4-2-3-18(13-20)15-23(17-25)7-9-24(10-8-23)16-19-5-6-21-22(14-19)28-12-11-27-21/h2-6,13-14,25H,7-12,15-17H2,1H3
• InChIKey: ZNCIRYZHNIMPNE-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-methoxyphenyl)methyl]piperidin-4-yl]methanol
• IUPAC传统名: [1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanol
• 别名: [1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3-methoxybenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.0949545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24152815
• LogD (pH = 7.4): 2.0096474
• Log P: 3.0051377
• 摩尔折射率: 109.6577 cm^3
• 极化性: 42.81599 Å^3
• 极化表面积: 51.16 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: 3.48
• LOG S: -2.84
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5