4-(4-methylphenoxy)-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]piperidine

• ChemBase编号: 742191
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: N1(C(=O)C2(Oc3ccc(cc3)C)CCNCC2)C(c2nccs2)CCC1
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C20H25N3O2S/c1-15-4-6-16(7-5-15)25-20(8-10-21-11-9-20)19(24)23-13-2-3-17(23)18-22-12-14-26-18/h4-7,12,14,17,21H,2-3,8-11,13H2,1H3
• InChIKey: BSFMJDVHKHDSKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenoxy)-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]piperidine
• IUPAC传统名: 4-(4-methylphenoxy)-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]piperidine
• 别名: 4-(4-methylphenoxy)-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7938433
• LogD (pH = 7.4): 0.2170924
• Log P: 2.3934803
• 摩尔折射率: 101.8931 cm^3
• 极化性: 39.835903 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.21
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4