3-methyl-3-phenyl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidine

• ChemBase编号: 335391
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: c1(C(=O)N2CC(c3ccccc3)(CCC2)C)sc(nc1)CN1CCCC1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C21H27N3OS/c1-21(17-8-3-2-4-9-17)10-7-13-24(16-21)20(25)18-14-22-19(26-18)15-23-11-5-6-12-23/h2-4,8-9,14H,5-7,10-13,15-16H2,1H3
• InChIKey: BPCCVLLUCUMYKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-phenyl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidine
• IUPAC传统名: 3-methyl-3-phenyl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidine
• 别名: 3-methyl-3-phenyl-1-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1569965
• LogD (pH = 7.4): 3.1568758
• Log P: 3.209975
• 摩尔折射率: 106.4397 cm^3
• 极化性: 40.871723 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.84
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4