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

• ChemBase编号: 621747
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCCCC1c1cccnc1)C)C(=O)C
• InChI: InChI=1S/C19H23N3O2/c1-12-17(13(2)21-18(12)14(3)23)19(24)22-10-5-4-8-16(22)15-7-6-9-20-11-15/h6-7,9,11,16,21H,4-5,8,10H2,1-3H3
• InChIKey: HWECYFXMBZJEMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-dimethyl-4-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{3,5-dimethyl-4-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-pyrrol-2-yl}ethanone
• 别名: 1-{3,5-dimethyl-4-[(2-pyridin-3-ylpiperidin-1-yl)carbonyl]-1H-pyrrol-2-yl}ethanone

理论计算性质

JChem

• 极化性: 35.312576 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.45443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8901007
• LogD (pH = 7.4): 1.9577314
• Log P: 1.9586875
• 摩尔折射率: 94.4277 cm^3

Provided by Chembridge

• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.12