1-{1-[(tert-butylcarbamoyl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 377919
• 分子式: C23H37N5O2
• 平均质量: 415.57218
• 单一同位素质量: 415.29472545
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC(=O)NC(C)(C)C)CC1
• Canonical SMILES: O=C(NC(C)(C)C)CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C23H37N5O2/c1-23(2,3)26-21(29)17-27-13-9-20(10-14-27)28-12-6-7-18(16-28)22(30)25-15-19-8-4-5-11-24-19/h4-5,8,11,18,20H,6-7,9-10,12-17H2,1-3H3,(H,25,30)(H,26,29)
• InChIKey: LAIFVMOPUAERPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(tert-butylcarbamoyl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(tert-butylcarbamoyl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-[2-(tert-butylamino)-2-oxoethyl]-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.373882
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6350167
• LogD (pH = 7.4): -2.2697573
• Log P: 0.39967614
• 摩尔折射率: 118.9286 cm^3
• 极化性: 46.58783 Å^3
• 极化表面积: 77.57 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: 5
• 质子供体: 2
• Log P: 1.1
• LOG S: -1.87
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 7