1-(4-{2-methoxy-5-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one

• ChemBase编号: 531127
• 分子式: C22H27N3O4S
• 平均质量: 429.53248
• 单一同位素质量: 429.17222736
• SMILES: N1(C(=O)c2cc(OC3CCN(C(=O)C)CC3)c(cc2)OC)C(c2nccs2)CCC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C)C(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C22H27N3O4S/c1-15(26)24-11-7-17(8-12-24)29-20-14-16(5-6-19(20)28-2)22(27)25-10-3-4-18(25)21-23-9-13-30-21/h5-6,9,13-14,17-18H,3-4,7-8,10-12H2,1-2H3
• InChIKey: MZHPZIRILINXCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-methoxy-5-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{2-methoxy-5-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)ethanone
• 别名: 1-acetyl-4-(2-methoxy-5-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}phenoxy)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2836173
• LogD (pH = 7.4): 1.2837802
• Log P: 1.2837822
• 摩尔折射率: 114.0128 cm^3
• 极化性: 43.79023 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 0.32
• LOG S: -2.94
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 4