N-(cyclopent-3-en-1-yl)-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 459034
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(NC2CC=CC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CC=CC1)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C20H28N4O2/c25-20(16-5-6-19(21-15-16)22-17-3-1-2-4-17)24-9-7-18(8-10-24)23-11-13-26-14-12-23/h1-2,5-6,15,17-18H,3-4,7-14H2,(H,21,22)
• InChIKey: SZRKROSRCNVKFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopent-3-en-1-yl)-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-(cyclopent-3-en-1-yl)-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-cyclopent-3-en-1-yl-5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 19.580547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0813587
• LogD (pH = 7.4): 0.6181286
• Log P: 0.92188734
• 摩尔折射率: 105.3356 cm^3
• 极化性: 38.977547 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.76
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4