1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-3-methyl-3-phenylpiperidine

• ChemBase编号: 675155
• 分子式: C20H24N2O
• 平均质量: 308.41736
• 单一同位素质量: 308.1888634
• SMILES: c1(n(C2CC2)ccc1)C(=O)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=C(c1cccn1C1CC1)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C20H24N2O/c1-20(16-7-3-2-4-8-16)12-6-13-21(15-20)19(23)18-9-5-14-22(18)17-10-11-17/h2-5,7-9,14,17H,6,10-13,15H2,1H3
• InChIKey: STVRAVVSDJTUQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-3-methyl-3-phenylpiperidine
• IUPAC传统名: 1-(1-cyclopropylpyrrole-2-carbonyl)-3-methyl-3-phenylpiperidine
• 别名: 1-[(1-cyclopropyl-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): 3.6875076
• LogD (pH = 7.4): 3.6875079
• Log P: 3.6875079
• 摩尔折射率: 92.7807 cm^3
• 极化性: 35.509434 Å^3
• 极化表面积: 25.24 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: 1
• 质子供体: 0
• Log P: 2.42
• LOG S: -5.76
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 3