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

• ChemBase编号: 670693
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(NCC2OCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCC1CCCCO1)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H32N4O3/c26-21(25-8-6-18(7-9-25)24-10-13-27-14-11-24)17-4-5-20(22-15-17)23-16-19-3-1-2-12-28-19/h4-5,15,18-19H,1-3,6-14,16H2,(H,22,23)
• InChIKey: RPWKEDGDOAUBHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.087923
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2142038
• LogD (pH = 7.4): 0.48840538
• Log P: 0.7922648
• 摩尔折射率: 110.6615 cm^3
• 极化性: 41.765556 Å^3
• 极化表面积: 66.93 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: 0.39
• LOG S: -2.37
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5