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

• ChemBase编号: 508224
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: n1c(N2CCC(N3CCC(C(=O)N4CCOCC4)CC3)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCC(CC1)N1CCC(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H31N5O3/c1-27-18-2-7-21-20(22-18)25-10-5-17(6-11-25)23-8-3-16(4-9-23)19(26)24-12-14-28-15-13-24/h2,7,16-17H,3-6,8-15H2,1H3
• InChIKey: IQWNXXKGQJHVSD-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-4-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]piperidine-4-carbonyl}morpholine
• 别名: 1'-(4-methoxypyrimidin-2-yl)-4-(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): -2.480518
• LogD (pH = 7.4): -0.89681745
• Log P: 0.79517746
• 摩尔折射率: 108.3967 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: 2.44
• LOG S: -4.12
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4