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

• ChemBase编号: 836976
• 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(NCc2ncccc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1ccccn1)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H27N5O2/c27-21(26-9-6-19(7-10-26)25-11-13-28-14-12-25)17-4-5-20(23-15-17)24-16-18-3-1-2-8-22-18/h1-5,8,15,19H,6-7,9-14,16H2,(H,23,24)
• InChIKey: XRTFAEVCIJAAAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.907364
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4847752
• LogD (pH = 7.4): 0.2137526
• Log P: 0.5173797
• 摩尔折射率: 109.7393 cm^3
• 极化性: 41.27619 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