1-{4-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 505168
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C18H21ClN4O2/c1-11-16(12(2)21-17(11)13(3)24)18(25)23-8-6-22(7-9-23)15-5-4-14(19)10-20-15/h4-5,10,21H,6-9H2,1-3H3
• InChIKey: VOIIIQLLPARYOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone
• 别名: 1-(4-{[4-(5-chloro-2-pyridinyl)-1-piperazinyl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.466663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2286117
• LogD (pH = 7.4): 2.2603981
• Log P: 2.2608232
• 摩尔折射率: 99.6698 cm^3
• 极化性: 36.528946 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.15
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3