3-[ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)amino]-2,2-dimethylpropan-1-ol

• ChemBase编号: 759474
• 分子式: C22H38N2O2
• 平均质量: 362.54932
• 单一同位素质量: 362.29332847
• SMILES: N1(CC(CN(CC(CO)(C)C)CC)CCC1)CCc1cc(OC)ccc1
• Canonical SMILES: CCN(CC(CO)(C)C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C22H38N2O2/c1-5-23(17-22(2,3)18-25)15-20-9-7-12-24(16-20)13-11-19-8-6-10-21(14-19)26-4/h6,8,10,14,20,25H,5,7,9,11-13,15-18H2,1-4H3
• InChIKey: ZQAYUMUHKVNNDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)amino]-2,2-dimethylpropan-1-ol
• IUPAC传统名: 3-[ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)amino]-2,2-dimethylpropan-1-ol
• 别名: 3-[ethyl({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)amino]-2,2-dimethyl-1-propanol

理论计算性质

JChem

• Acid pKa: 15.088304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3100245
• LogD (pH = 7.4): -0.0033983446
• Log P: 3.272937
• 摩尔折射率: 110.6548 cm^3
• 极化性: 43.358837 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.74
• LOG S: -2.29
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8