5-[(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)methyl]-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 667448
• 分子式: C20H30N4S
• 平均质量: 358.544
• 单一同位素质量: 358.21911798
• SMILES: c1(ncc(s1)CN1C(c2ccc(CN(C)C)cc2)CCCC1)N(C)C
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1Cc1cnc(s1)N(C)C)C
• InChI: InChI=1S/C20H30N4S/c1-22(2)14-16-8-10-17(11-9-16)19-7-5-6-12-24(19)15-18-13-21-20(25-18)23(3)4/h8-11,13,19H,5-7,12,14-15H2,1-4H3
• InChIKey: MSSAARTUBNNNFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7089202
• LogD (pH = 7.4): 1.686374
• Log P: 4.0741715
• 摩尔折射率: 108.4626 cm^3
• 极化性: 41.410255 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.75
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 6