dimethyl[(4-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-1,3-thiazol-2-yl)methyl]amine

• ChemBase编号: 588709
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N1CCN(CC1)Cc1cccc(c1)C)C
• InChI: InChI=1S/C19H26N4OS/c1-15-5-4-6-16(11-15)12-22-7-9-23(10-8-22)19(24)17-14-25-18(20-17)13-21(2)3/h4-6,11,14H,7-10,12-13H2,1-3H3
• InChIKey: MZQJREZRSYNVCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-1,3-thiazol-2-yl)methyl]amine
• IUPAC传统名: dimethyl[(4-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-1,3-thiazol-2-yl)methyl]amine
• 别名: N,N-dimethyl-1-(4-{[4-(3-methylbenzyl)-1-piperazinyl]carbonyl}-1,3-thiazol-2-yl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38453826
• LogD (pH = 7.4): 2.3037558
• Log P: 2.4154587
• 摩尔折射率: 103.3398 cm^3
• 极化性: 39.361305 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.86
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5