N,N-dimethyl-5-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)-1,3-thiazol-2-amine

• ChemBase编号: 437782
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: c1(ncc(s1)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)N(C)C
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1cnc(s1)N(C)C)C
• InChI: InChI=1S/C21H29N3O2S/c1-15(2)26-18-9-5-7-16(11-18)20(25)17-8-6-10-24(13-17)14-19-12-22-21(27-19)23(3)4/h5,7,9,11-12,15,17H,6,8,10,13-14H2,1-4H3
• InChIKey: HKYSINWIAVKYJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)-1,3-thiazol-2-amine
• IUPAC传统名: 5-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: (1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)(3-isopropoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.34664
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0246158
• LogD (pH = 7.4): 3.693833
• Log P: 4.0971375
• 摩尔折射率: 111.1707 cm^3
• 极化性: 42.451633 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.29
• LOG S: -3.85
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5