4-(4-{[({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenyl)but-3-yn-1-ol

• ChemBase编号: 315073
• 分子式: C26H33ClN2O
• 平均质量: 425.00602
• 单一同位素质量: 424.22814137
• SMILES: C(#CCCO)c1ccc(CN(CC2CN(CCc3ccc(Cl)cc3)CCC2)C)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN(CC1CCCN(C1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C26H33ClN2O/c1-28(19-24-9-7-22(8-10-24)5-2-3-18-30)20-25-6-4-16-29(21-25)17-15-23-11-13-26(27)14-12-23/h7-14,25,30H,3-4,6,15-21H2,1H3
• InChIKey: TYIZHSVSKZWFMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.596412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.57810736
• LogD (pH = 7.4): 2.0560944
• Log P: 5.0559406
• 摩尔折射率: 126.1462 cm^3
• 极化性: 49.343098 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.63
• LOG S: -5.19
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 10