4-{2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]pyridine-4-carbonyl}morpholine

• ChemBase编号: 694292
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C(=O)(N1CCOCC1)c1cc(N2CCN(c3ncccc3C)CC2)ncc1
• Canonical SMILES: O=C(c1ccnc(c1)N1CCN(CC1)c1ncccc1C)N1CCOCC1
• InChI: InChI=1S/C20H25N5O2/c1-16-3-2-5-22-19(16)24-9-7-23(8-10-24)18-15-17(4-6-21-18)20(26)25-11-13-27-14-12-25/h2-6,15H,7-14H2,1H3
• InChIKey: NCWDPSVLQLQNJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]pyridine-4-carbonyl}morpholine
• IUPAC传统名: 4-{2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]pyridine-4-carbonyl}morpholine
• 别名: 4-{2-[4-(3-methyl-2-pyridinyl)-1-piperazinyl]isonicotinoyl}morpholine

理论计算性质

JChem

• 摩尔折射率: 106.3359 cm^3
• 极化性: 38.983242 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9546301
• LogD (pH = 7.4): 2.0502408
• Log P: 2.166013

Provided by Chembridge

• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: -0.03
• LOG S: -3.16