1-{[4-(4-chlorophenoxy)phenyl]methyl}-3-[(dimethylamino)methyl]piperidin-3-ol

• ChemBase编号: 565413
• 分子式: C21H27ClN2O2
• 平均质量: 374.90428
• 单一同位素质量: 374.17610579
• SMILES: N1(CC(CN(C)C)(O)CCC1)Cc1ccc(Oc2ccc(Cl)cc2)cc1
• Canonical SMILES: CN(CC1(O)CCCN(C1)Cc1ccc(cc1)Oc1ccc(cc1)Cl)C
• InChI: InChI=1S/C21H27ClN2O2/c1-23(2)15-21(25)12-3-13-24(16-21)14-17-4-8-19(9-5-17)26-20-10-6-18(22)7-11-20/h4-11,25H,3,12-16H2,1-2H3
• InChIKey: BVDQINYHKLAEJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(4-chlorophenoxy)phenyl]methyl}-3-[(dimethylamino)methyl]piperidin-3-ol
• IUPAC传统名: 1-{[4-(4-chlorophenoxy)phenyl]methyl}-3-[(dimethylamino)methyl]piperidin-3-ol
• 别名: 1-[4-(4-chlorophenoxy)benzyl]-3-[(dimethylamino)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.041781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0614154
• LogD (pH = 7.4): 1.5334913
• Log P: 3.7368503
• 摩尔折射率: 107.0585 cm^3
• 极化性: 42.027885 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 4.04
• LOG S: -4.38
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6