1-(1,2-dimethyl-1H-pyrrole-3-carbonyl)-3-methyl-3-phenylpiperidine

• ChemBase编号: 783908
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: c1(C(=O)N2CC(c3ccccc3)(CCC2)C)c(n(cc1)C)C
• Canonical SMILES: O=C(c1ccn(c1C)C)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C19H24N2O/c1-15-17(10-13-20(15)3)18(22)21-12-7-11-19(2,14-21)16-8-5-4-6-9-16/h4-6,8-10,13H,7,11-12,14H2,1-3H3
• InChIKey: YNDBNONDFFBLOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,2-dimethyl-1H-pyrrole-3-carbonyl)-3-methyl-3-phenylpiperidine
• IUPAC传统名: 1-(1,2-dimethylpyrrole-3-carbonyl)-3-methyl-3-phenylpiperidine
• 别名: 1-[(1,2-dimethyl-1H-pyrrol-3-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): 3.5015035
• LogD (pH = 7.4): 3.5015035
• Log P: 3.5015035
• 摩尔折射率: 90.8417 cm^3
• 极化性: 34.320282 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: 2.99
• LOG S: -4.91
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 2