4-{5-[4-(3-methylphenoxy)piperidine-1-carbonyl]pyrimidin-2-yl}morpholine

• ChemBase编号: 436399
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(ncc(C(=O)N2CCC(Oc3cc(ccc3)C)CC2)cn1)N1CCOCC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C21H26N4O3/c1-16-3-2-4-19(13-16)28-18-5-7-24(8-6-18)20(26)17-14-22-21(23-15-17)25-9-11-27-12-10-25/h2-4,13-15,18H,5-12H2,1H3
• InChIKey: XFAGSNQOJFGYQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[4-(3-methylphenoxy)piperidine-1-carbonyl]pyrimidin-2-yl}morpholine
• IUPAC传统名: 4-{5-[4-(3-methylphenoxy)piperidine-1-carbonyl]pyrimidin-2-yl}morpholine
• 别名: 4-(5-{[4-(3-methylphenoxy)-1-piperidinyl]carbonyl}-2-pyrimidinyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.08164
• LogD (pH = 7.4): 2.0816894
• Log P: 2.0816898
• 摩尔折射率: 108.0686 cm^3
• 极化性: 40.376884 Å^3
• 极化表面积: 67.79 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: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.64
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4