({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl){[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase编号: 737489
• 分子式: C24H36N4O2S
• 平均质量: 444.63324
• 单一同位素质量: 444.25589741
• SMILES: c1(ncc(s1)CN(CC1CCN(CCc2ccc(cc2)OC)CC1)C)N1CCOCC1
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1cnc(s1)N1CCOCC1)C
• InChI: InChI=1S/C24H36N4O2S/c1-26(19-23-17-25-24(31-23)28-13-15-30-16-14-28)18-21-8-11-27(12-9-21)10-7-20-3-5-22(29-2)6-4-20/h3-6,17,21H,7-16,18-19H2,1-2H3
• InChIKey: KQCFKXYJJOSSAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl){[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl){[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amine
• 别名: ({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)methyl{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.6005297
• LogD (pH = 7.4): 0.48858574
• Log P: 3.622538
• 摩尔折射率: 128.6695 cm^3
• 极化性: 49.336655 Å^3
• 极化表面积: 41.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.42
• LOG S: -2.72
• 极化表面积: 41.07 Å^2
• 可自由旋转的化学键: 8