N-benzyl-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-methylpiperidin-3-amine

• ChemBase编号: 850041
• 分子式: C19H28N4S
• 平均质量: 344.51742
• 单一同位素质量: 344.20346792
• SMILES: c1(ncc(s1)CN1CC(N(Cc2ccccc2)C)CCC1)N(C)C
• Canonical SMILES: CN(C1CCCN(C1)Cc1cnc(s1)N(C)C)Cc1ccccc1
• InChI: InChI=1S/C19H28N4S/c1-21(2)19-20-12-18(24-19)15-23-11-7-10-17(14-23)22(3)13-16-8-5-4-6-9-16/h4-6,8-9,12,17H,7,10-11,13-15H2,1-3H3
• InChIKey: VPLMNHKFPMRUJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-methylpiperidin-3-amine
• IUPAC传统名: N-benzyl-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-methylpiperidin-3-amine
• 别名: N-benzyl-1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23387563
• LogD (pH = 7.4): 1.6769648
• Log P: 3.7068508
• 摩尔折射率: 103.338 cm^3
• 极化性: 39.571564 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: 3.83
• LOG S: -2.16
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5