2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]acetamide

• ChemBase编号: 519828
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCN(Cc2ncccc2)CC1)C(C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H31N5O2/c1-15(2)25-12-9-22-20(27)18(25)13-19(26)23-16-6-10-24(11-7-16)14-17-5-3-4-8-21-17/h3-5,8,15-16,18H,6-7,9-14H2,1-2H3,(H,22,27)(H,23,26)
• InChIKey: AVWNHDYBZQIHQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]acetamide
• 别名: 2-(1-isopropyl-3-oxo-2-piperazinyl)-N-[1-(2-pyridinylmethyl)-4-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.306585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5352325
• LogD (pH = 7.4): -0.7028969
• Log P: -0.35449123
• 摩尔折射率: 104.6228 cm^3
• 极化性: 41.065544 Å^3
• 极化表面积: 77.57 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: 2
• Log P: -0.91
• LOG S: -1.16
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6