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

• ChemBase编号: 572516
• 分子式: C29H40N2O2
• 平均质量: 448.6401
• 单一同位素质量: 448.30897853
• SMILES: C(#Cc1ccc(CN(CC2CN(CCc3cc(OC)ccc3)CCC2)CC)cc1)C(O)(C)C
• Canonical SMILES: CCN(Cc1ccc(cc1)C#CC(O)(C)C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C29H40N2O2/c1-5-30(21-26-13-11-24(12-14-26)15-17-29(2,3)32)22-27-9-7-18-31(23-27)19-16-25-8-6-10-28(20-25)33-4/h6,8,10-14,20,27,32H,5,7,9,16,18-19,21-23H2,1-4H3
• InChIKey: DXRBVRPPHGJWOP-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)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(4-{[ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}phenyl)-2-methylbut-3-yn-2-ol
• 别名: 4-(4-{[ethyl({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)amino]methyl}phenyl)-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.716066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57298166
• LogD (pH = 7.4): 2.002962
• Log P: 5.059523
• 摩尔折射率: 136.8552 cm^3
• 极化性: 53.711533 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.55
• LOG S: -5.61
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 9