({4-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-1,3-thiazol-2-yl}methyl)dimethylamine

• ChemBase编号: 734484
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)c1csc(n1)CN(C)C
• InChI: InChI=1S/C19H25N3O3S/c1-21(2)12-18-20-17(13-26-18)19(23)22-10-8-16(9-11-22)25-15-6-4-14(24-3)5-7-15/h4-7,13,16H,8-12H2,1-3H3
• InChIKey: QFGYHOHNFCHRTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-1,3-thiazol-2-yl}methyl)dimethylamine
• IUPAC传统名: ({4-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-1,3-thiazol-2-yl}methyl)dimethylamine
• 别名: 1-(4-{[4-(4-methoxyphenoxy)-1-piperidinyl]carbonyl}-1,3-thiazol-2-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0453554
• LogD (pH = 7.4): 1.7983276
• Log P: 1.8249846
• 摩尔折射率: 102.0833 cm^3
• 极化性: 39.291668 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.18
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6