1-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-2-phenylethan-1-one

• ChemBase编号: 661872
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(c1n(ccc1)C)N1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cccn1C)Cc1ccccc1
• InChI: InChI=1S/C19H22N2O2/c1-20-11-6-10-17(20)19(23)21-12-5-9-16(14-21)18(22)13-15-7-3-2-4-8-15/h2-4,6-8,10-11,16H,5,9,12-14H2,1H3
• InChIKey: LRXUXQKDJCAAKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]-2-phenylethanone
• 别名: 1-{1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-3-piperidinyl}-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.39579
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8877828
• LogD (pH = 7.4): 2.887783
• Log P: 2.887783
• 摩尔折射率: 90.9637 cm^3
• 极化性: 34.459667 Å^3
• 极化表面积: 42.31 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: 2
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.21
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4