3-(3-methylthiophene-2-carbonyl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidine

• ChemBase编号: 826367
• 分子式: C19H25N3OS2
• 平均质量: 375.5513
• 单一同位素质量: 375.14390444
• SMILES: c1(ncc(s1)CN1CC(C(=O)c2c(ccs2)C)CCC1)N1CCCC1
• Canonical SMILES: O=C(c1sccc1C)C1CCCN(C1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C19H25N3OS2/c1-14-6-10-24-18(14)17(23)15-5-4-7-21(12-15)13-16-11-20-19(25-16)22-8-2-3-9-22/h6,10-11,15H,2-5,7-9,12-13H2,1H3
• InChIKey: VDZSFIRKUJBPOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylthiophene-2-carbonyl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidine
• IUPAC传统名: 3-(3-methylthiophene-2-carbonyl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidine
• 别名: (3-methyl-2-thienyl)(1-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.578068
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4618106
• LogD (pH = 7.4): 4.0343385
• Log P: 4.313526
• 摩尔折射率: 105.0122 cm^3
• 极化性: 39.645996 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 4.14
• LOG S: -4.16
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5