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

• ChemBase编号: 651658
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C(=O)(C1CN(C2CCN(C(=O)COc3cnccc3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)COc1cccnc1)NC1CC1
• InChI: InChI=1S/C21H30N4O3/c26-20(15-28-19-4-1-9-22-13-19)24-11-7-18(8-12-24)25-10-2-3-16(14-25)21(27)23-17-5-6-17/h1,4,9,13,16-18H,2-3,5-8,10-12,14-15H2,(H,23,27)
• InChIKey: WGRVFIJMTUXUQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.590193
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5821686
• LogD (pH = 7.4): -2.1915884
• Log P: -0.14558282
• 摩尔折射率: 105.6736 cm^3
• 极化性: 41.345177 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.54
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6