1-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 551006
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: C(=O)(c1n(ccc1)C)N1CCC(N2CC(C(=O)NCCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cccn1C)NCCc1ccccc1
• InChI: InChI=1S/C25H34N4O2/c1-27-15-6-10-23(27)25(31)28-17-12-22(13-18-28)29-16-5-9-21(19-29)24(30)26-14-11-20-7-3-2-4-8-20/h2-4,6-8,10,15,21-22H,5,9,11-14,16-19H2,1H3,(H,26,30)
• InChIKey: BKVIGGXCQBJBFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 1'-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-N-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.857784
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.214844
• LogD (pH = 7.4): 0.03746236
• Log P: 2.1804914
• 摩尔折射率: 124.2283 cm^3
• 极化性: 47.44561 Å^3
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -3.22
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 6