4-{6-[1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]pyrimidin-4-yl}morpholine

• ChemBase编号: 322406
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C(=O)(N1CC(c2cc(N3CCOCC3)ncn2)CCC1)c1c(ccnc1)C
• Canonical SMILES: Cc1ccncc1C(=O)N1CCCC(C1)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C20H25N5O2/c1-15-4-5-21-12-17(15)20(26)25-6-2-3-16(13-25)18-11-19(23-14-22-18)24-7-9-27-10-8-24/h4-5,11-12,14,16H,2-3,6-10,13H2,1H3
• InChIKey: FHMCNEZIPDBOGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{6-[1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]pyrimidin-4-yl}morpholine
• 别名: 4-(6-{1-[(4-methyl-3-pyridinyl)carbonyl]-3-piperidinyl}-4-pyrimidinyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5893933
• LogD (pH = 7.4): 1.6831849
• Log P: 1.6844575
• 摩尔折射率: 104.5287 cm^3
• 极化性: 38.791443 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.32
• LOG S: -2.92
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 3