5-({[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amino}methyl)-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 552343
• 分子式: C22H34N4OS
• 平均质量: 402.59656
• 单一同位素质量: 402.24533273
• SMILES: c1(ncc(s1)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1cnc(s1)N(C)C)CC1CCN(CC1)C
• InChI: InChI=1S/C22H34N4OS/c1-24(2)22-23-15-21(28-22)17-26(16-19-9-12-25(3)13-10-19)14-11-18-5-7-20(27-4)8-6-18/h5-8,15,19H,9-14,16-17H2,1-4H3
• InChIKey: ZQKHPHNNJBPEDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.590526
• LogD (pH = 7.4): 0.24922632
• Log P: 3.8410385
• 摩尔折射率: 119.595 cm^3
• 极化性: 45.691277 Å^3
• 极化表面积: 31.84 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: 4
• 质子供体: 0
• Log P: 3.6
• LOG S: -2.44
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 7