1-(2-methyl-1H-pyrrole-3-carbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 516316
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(C(=O)N2CCC(c3n(Cc4ncsc4)ccn3)CC2)c([nH]cc1)C
• Canonical SMILES: O=C(c1cc[nH]c1C)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H21N5OS/c1-13-16(2-5-19-13)18(24)22-7-3-14(4-8-22)17-20-6-9-23(17)10-15-11-25-12-21-15/h2,5-6,9,11-12,14,19H,3-4,7-8,10H2,1H3
• InChIKey: WQQMVKIYOAPWAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-1H-pyrrole-3-carbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(2-methyl-1H-pyrrole-3-carbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

Provided by Chembridge

• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.73

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.022327
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.85833514
• LogD (pH = 7.4): 1.4860014
• Log P: 1.5133944
• 摩尔折射率: 98.2255 cm^3
• 极化性: 36.67575 Å^3
• 极化表面积: 66.81 Å^2