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

• ChemBase编号: 726040
• 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(NCC2COCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCC1CCCOC1)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H32N4O3/c26-21(25-7-5-19(6-8-25)24-9-12-27-13-10-24)18-3-4-20(23-15-18)22-14-17-2-1-11-28-16-17/h3-4,15,17,19H,1-2,5-14,16H2,(H,22,23)
• InChIKey: XIHIXKLJJTZQBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(morpholin-4-yl)piperidine-1-carbonyl]-N-(oxan-3-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-[4-(morpholin-4-yl)piperidine-1-carbonyl]-N-(oxan-3-ylmethyl)pyridin-2-amine
• 别名: 5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]-N-(tetrahydro-2H-pyran-3-ylmethyl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.619118
• LogD (pH = 7.4): 0.08840829
• Log P: 0.39245072
• 摩尔折射率: 111.0005 cm^3
• 极化性: 41.765625 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: 0.27
• LOG S: -3.57
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5