1-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)-3-methyl-3-phenylpiperidine

• ChemBase编号: 527927
• 分子式: C18H21ClN2O
• 平均质量: 316.82514
• 单一同位素质量: 316.13424098
• SMILES: c1(C(=O)N2CC(c3ccccc3)(CCC2)C)n(cc(c1)Cl)C
• Canonical SMILES: Clc1cn(c(c1)C(=O)N1CCCC(C1)(C)c1ccccc1)C
• InChI: InChI=1S/C18H21ClN2O/c1-18(14-7-4-3-5-8-14)9-6-10-21(13-18)17(22)16-11-15(19)12-20(16)2/h3-5,7-8,11-12H,6,9-10,13H2,1-2H3
• InChIKey: HSMYAZYHCREVMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)-3-methyl-3-phenylpiperidine
• IUPAC传统名: 1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methyl-3-phenylpiperidine
• 别名: 1-[(4-chloro-1-methyl-1H-pyrrol-2-yl)carbonyl]-3-methyl-3-phenylpiperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.8259878
• LogD (pH = 7.4): 3.825988
• Log P: 3.825988
• 摩尔折射率: 90.3743 cm^3
• 极化性: 34.42226 Å^3
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 2.96
• LOG S: -5.69
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 2