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

• ChemBase编号: 361450
• 分子式: C28H38N2O2
• 平均质量: 434.61352
• 单一同位素质量: 434.29332847
• SMILES: C(#CCCO)c1ccc(CN(CC2CN(CCc3cc(OC)ccc3)CCC2)CC)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN(CC1CCCN(C1)CCc1cccc(c1)OC)CC
• InChI: InChI=1S/C28H38N2O2/c1-3-29(21-26-14-12-24(13-15-26)8-4-5-19-31)22-27-10-7-17-30(23-27)18-16-25-9-6-11-28(20-25)32-2/h6,9,11-15,20,27,31H,3,5,7,10,16-19,21-23H2,1-2H3
• InChIKey: DPCGIWVVWZXGQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.596412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.98435795
• LogD (pH = 7.4): 1.5876837
• Log P: 4.6510324
• 摩尔折射率: 132.5532 cm^3
• 极化性: 51.865974 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.37
• LOG S: -4.61
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 10