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

• ChemBase编号: 440098
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(C(=O)N2CC(c3n(ccn3)C)CCC2)sc(nc1)CN1CCCC1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C18H25N5OS/c1-21-10-6-19-17(21)14-5-4-9-23(12-14)18(24)15-11-20-16(25-15)13-22-7-2-3-8-22/h6,10-11,14H,2-5,7-9,12-13H2,1H3
• InChIKey: NBGNTZPYTTYRDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5986859
• LogD (pH = 7.4): 1.0528233
• Log P: 1.1367115
• 摩尔折射率: 99.2674 cm^3
• 极化性: 37.632767 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 0.19
• LOG S: -3.29
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4