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

• ChemBase编号: 483323
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(NCc2ccncc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1ccncc1)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H27N5O2/c27-21(26-9-5-19(6-10-26)25-11-13-28-14-12-25)18-1-2-20(24-16-18)23-15-17-3-7-22-8-4-17/h1-4,7-8,16,19H,5-6,9-15H2,(H,23,24)
• InChIKey: ZVFNZWQANJVOIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.072102
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6754429
• LogD (pH = 7.4): 0.13058497
• Log P: 0.43590784
• 摩尔折射率: 110.2615 cm^3
• 极化性: 41.27515 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -2.02
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5