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

• ChemBase编号: 735334
• 分子式: C19H34N4O3
• 平均质量: 366.49826
• 单一同位素质量: 366.26309097
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1(CN2CCOCC2)CCCC1)C(C)C
• Canonical SMILES: O=C(NC1(CCCC1)CN1CCOCC1)CC1C(=O)NCCN1C(C)C
• InChI: InChI=1S/C19H34N4O3/c1-15(2)23-8-7-20-18(25)16(23)13-17(24)21-19(5-3-4-6-19)14-22-9-11-26-12-10-22/h15-16H,3-14H2,1-2H3,(H,20,25)(H,21,24)
• InChIKey: CGJKWGOWZVSCEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(morpholin-4-ylmethyl)cyclopentyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]acetamide
• 别名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.321716
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8833423
• LogD (pH = 7.4): -0.18053783
• Log P: 0.1090447
• 摩尔折射率: 100.6346 cm^3
• 极化性: 39.715435 Å^3
• 极化表面积: 73.91 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: 2.14
• LOG S: -3.7
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6