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

• ChemBase编号: 762437
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N1CCCC(C1)COc1ccc(cc1)C)C
• InChI: InChI=1S/C20H27N3O2S/c1-15-6-8-17(9-7-15)25-13-16-5-4-10-23(11-16)20(24)18-14-26-19(21-18)12-22(2)3/h6-9,14,16H,4-5,10-13H2,1-3H3
• InChIKey: DGMFGRMAGHWIQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl}methyl)amine
• IUPAC传统名: dimethyl({4-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl}methyl)amine
• 别名: N,N-dimethyl-1-[4-({3-[(4-methylphenoxy)methyl]-1-piperidinyl}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): 2.2186518
• LogD (pH = 7.4): 2.971581
• Log P: 2.9982347
• 摩尔折射率: 105.3805 cm^3
• 极化性: 40.360706 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.89
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6