2-[1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperidin-2-yl]pyridine

• ChemBase编号: 852787
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1C(c2ncccc2)CCCC1
• Canonical SMILES: Cn1c(ccc1C(=O)N1CCCCC1c1ccccn1)c1ccccc1
• InChI: InChI=1S/C22H23N3O/c1-24-19(17-9-3-2-4-10-17)13-14-21(24)22(26)25-16-8-6-12-20(25)18-11-5-7-15-23-18/h2-5,7,9-11,13-15,20H,6,8,12,16H2,1H3
• InChIKey: KMECDHCZTIDQJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperidin-2-yl]pyridine
• IUPAC传统名: 2-[1-(1-methyl-5-phenylpyrrole-2-carbonyl)piperidin-2-yl]pyridine
• 别名: 2-{1-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]-2-piperidinyl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6983585
• LogD (pH = 7.4): 3.7124383
• Log P: 3.712621
• 摩尔折射率: 103.2973 cm^3
• 极化性: 40.78859 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.16
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3