5-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)amino)methyl]-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 713426
• 分子式: C20H36N4O2S
• 平均质量: 396.59044
• 单一同位素质量: 396.25589741
• SMILES: c1(ncc(s1)CN(CC1OCCC1)CC1CCN(CC1)CCOC)N(C)C
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cnc(s1)N(C)C)CC1CCCO1
• InChI: InChI=1S/C20H36N4O2S/c1-22(2)20-21-13-19(27-20)16-24(15-18-5-4-11-26-18)14-17-6-8-23(9-7-17)10-12-25-3/h13,17-18H,4-12,14-16H2,1-3H3
• InChIKey: GMLAJMZNJIIKFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)amino)methyl]-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)amino)methyl]-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 5-{[{[1-(2-methoxyethyl)-4-piperidinyl]methyl}(tetrahydro-2-furanylmethyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.677105
• LogD (pH = 7.4): -0.4476972
• Log P: 2.357189
• 摩尔折射率: 113.0624 cm^3
• 极化性: 43.525772 Å^3
• 极化表面积: 41.07 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: 5
• 质子供体: 0
• Log P: 2.48
• LOG S: -0.93
• 极化表面积: 41.07 Å^2
• 可自由旋转的化学键: 8