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

• ChemBase编号: 521600
• 分子式: C18H25N3S2
• 平均质量: 347.5412
• 单一同位素质量: 347.14898982
• SMILES: c1(ncc(s1)CN1CCC(Sc2ccc(cc2)C)CC1)N(C)C
• Canonical SMILES: Cc1ccc(cc1)SC1CCN(CC1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C18H25N3S2/c1-14-4-6-15(7-5-14)22-16-8-10-21(11-9-16)13-17-12-19-18(23-17)20(2)3/h4-7,12,16H,8-11,13H2,1-3H3
• InChIKey: CMCDJMKBLXSIIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6510557
• LogD (pH = 7.4): 3.4244015
• Log P: 4.2421336
• 摩尔折射率: 102.9146 cm^3
• 极化性: 39.167206 Å^3
• 极化表面积: 19.37 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: 2
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.54
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5