4-{1-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine

• ChemBase编号: 467594
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: n1c(N2CCC(N3CC(C(=O)N4CCOCC4)CCC3)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H31N5O3/c1-27-18-4-7-21-20(22-18)24-9-5-17(6-10-24)25-8-2-3-16(15-25)19(26)23-11-13-28-14-12-23/h4,7,16-17H,2-3,5-6,8-15H2,1H3
• InChIKey: IGWZDYMWNUBKNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• 别名: 1'-(4-methoxypyrimidin-2-yl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.4416306
• LogD (pH = 7.4): -1.0517126
• Log P: 0.9510849
• 摩尔折射率: 108.2427 cm^3
• 极化性: 41.09425 Å^3
• 极化表面积: 71.03 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: 6
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.16
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4