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

• ChemBase编号: 441016
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(C(=O)N2CC(c3n(Cc4ncsc4)ccn3)CCC2)c([nH]cc1)C
• Canonical SMILES: O=C(c1cc[nH]c1C)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H21N5OS/c1-13-16(4-5-19-13)18(24)23-7-2-3-14(9-23)17-20-6-8-22(17)10-15-11-25-12-21-15/h4-6,8,11-12,14,19H,2-3,7,9-10H2,1H3
• InChIKey: ZNRWBNMPSNIROA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.021111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0282468
• LogD (pH = 7.4): 1.6434721
• Log P: 1.6693019
• 摩尔折射率: 98.0715 cm^3
• 极化性: 36.675663 Å^3
• 极化表面积: 66.81 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: 1
• Log P: -0.38
• LOG S: -2.77
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4