4-{[({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-2-methoxyphenol

• ChemBase编号: 573924
• 分子式: C23H31ClN2O2
• 平均质量: 402.95744
• 单一同位素质量: 402.20740592
• SMILES: N1(CC(CN(Cc2cc(c(cc2)O)OC)C)CCC1)CCc1ccc(Cl)cc1
• Canonical SMILES: COc1cc(ccc1O)CN(CC1CCCN(C1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H31ClN2O2/c1-25(15-19-7-10-22(27)23(14-19)28-2)16-20-4-3-12-26(17-20)13-11-18-5-8-21(24)9-6-18/h5-10,14,20,27H,3-4,11-13,15-17H2,1-2H3
• InChIKey: DAVPVVFUANJKSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-2-methoxyphenol
• IUPAC传统名: 4-{[({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-2-methoxyphenol
• 别名: 4-{[({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)(methyl)amino]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 10.308276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.88563436
• LogD (pH = 7.4): 1.7942377
• Log P: 3.9891157
• 摩尔折射率: 117.3875 cm^3
• 极化性: 45.56715 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.47
• LOG S: -4.06
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7