N-cyclopropyl-1-{1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 795580
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C(=O)(C1CN(C2CCN(C(=O)Cc3cnccc3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)Cc1cccnc1)NC1CC1
• InChI: InChI=1S/C21H30N4O2/c26-20(13-16-3-1-9-22-14-16)24-11-7-19(8-12-24)25-10-2-4-17(15-25)21(27)23-18-5-6-18/h1,3,9,14,17-19H,2,4-8,10-13,15H2,(H,23,27)
• InChIKey: BGHRHDQMGGGDQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(pyridin-3-ylacetyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.636749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2801065
• LogD (pH = 7.4): -1.8743913
• Log P: 0.17185342
• 摩尔折射率: 104.4334 cm^3
• 极化性: 40.651527 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -2.06
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5