5-chloro-4-({3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}methyl)-2-methoxyphenol

• ChemBase编号: 516502
• 分子式: C21H25ClN2O4
• 平均质量: 404.8872
• 单一同位素质量: 404.15028497
• SMILES: c1(c(cc(c(c1)OC)O)Cl)CN1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)Nc2ccc3c(c2)OCCO3)c(cc1O)Cl
• InChI: InChI=1S/C21H25ClN2O4/c1-26-20-9-14(17(22)11-18(20)25)12-24-6-2-3-16(13-24)23-15-4-5-19-21(10-15)28-8-7-27-19/h4-5,9-11,16,23,25H,2-3,6-8,12-13H2,1H3
• InChIKey: CUBVILDEQDDLDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4-({3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}methyl)-2-methoxyphenol
• IUPAC传统名: 5-chloro-4-{[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl}-2-methoxyphenol
• 别名: 5-chloro-4-{[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-piperidinyl]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.175697
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3871617
• LogD (pH = 7.4): 2.9872515
• Log P: 3.178527
• 摩尔折射率: 110.301 cm^3
• 极化性: 42.22282 Å^3
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.35
• LOG S: -3.9
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 4