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

• ChemBase编号: 586032
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)c2ccncc2)CC(c2cc(N3CCOCC3)ncn2)CCC1
• Canonical SMILES: O=C(c1ccncc1)N1CCCC(C1)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C19H23N5O2/c25-19(15-3-5-20-6-4-15)24-7-1-2-16(13-24)17-12-18(22-14-21-17)23-8-10-26-11-9-23/h3-6,12,14,16H,1-2,7-11,13H2
• InChIKey: SCMNRPAPGZIJIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[1-(pyridine-4-carbonyl)piperidin-3-yl]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{6-[1-(pyridine-4-carbonyl)piperidin-3-yl]pyrimidin-4-yl}morpholine
• 别名: 4-[6-(1-isonicotinoyl-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): 1.1195977
• LogD (pH = 7.4): 1.1703526
• Log P: 1.1710362
• 摩尔折射率: 99.4875 cm^3
• 极化性: 37.03008 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: -0.87
• LOG S: -2.34
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 3