1-[1-(2-cyclopropylacetyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 316002
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: N1(CC(C(=O)NCCc2ccccc2)CCC1)C1CCN(C(=O)CC2CC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)CC1CC1)NCCc1ccccc1
• InChI: InChI=1S/C24H35N3O2/c28-23(17-20-8-9-20)26-15-11-22(12-16-26)27-14-4-7-21(18-27)24(29)25-13-10-19-5-2-1-3-6-19/h1-3,5-6,20-22H,4,7-18H2,(H,25,29)
• InChIKey: XMOMOBOWHMAHQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-cyclopropylacetyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2-cyclopropylacetyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 1'-(cyclopropylacetyl)-N-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.829678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3178326
• LogD (pH = 7.4): -0.04472065
• Log P: 2.0711534
• 摩尔折射率: 115.9991 cm^3
• 极化性: 45.234653 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.98
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7