1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(dicyclopropylmethyl)piperidine-3-carboxamide

• ChemBase编号: 772166
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C(=O)(NC(C1CC1)C1CC1)C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NC(C1CC1)C1CC1
• InChI: InChI=1S/C22H35N3O2/c26-21(23-20(15-3-4-15)16-5-6-16)18-2-1-11-25(14-18)19-9-12-24(13-10-19)22(27)17-7-8-17/h15-20H,1-14H2,(H,23,26)
• InChIKey: VWDALBKXOQMTMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(dicyclopropylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(dicyclopropylmethyl)piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-(dicyclopropylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.684219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8805876
• LogD (pH = 7.4): -0.5547585
• Log P: 1.4903393
• 摩尔折射率: 105.6106 cm^3
• 极化性: 41.549747 Å^3
• 极化表面积: 52.65 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: 0.63
• LOG S: -3.39
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6