4-({1-[2-(thiophen-2-yl)pyrimidine-5-carbonyl]piperidin-4-yl}methyl)morpholine

• ChemBase编号: 681119
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: C(=O)(N1CCC(CN2CCOCC2)CC1)c1cnc(nc1)c1sccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccs1)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C19H24N4O2S/c24-19(16-12-20-18(21-13-16)17-2-1-11-26-17)23-5-3-15(4-6-23)14-22-7-9-25-10-8-22/h1-2,11-13,15H,3-10,14H2
• InChIKey: YTCBTZDARQTXNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[2-(thiophen-2-yl)pyrimidine-5-carbonyl]piperidin-4-yl}methyl)morpholine
• IUPAC传统名: 4-({1-[2-(thiophen-2-yl)pyrimidine-5-carbonyl]piperidin-4-yl}methyl)morpholine
• 别名: 4-[(1-{[2-(2-thienyl)-5-pyrimidinyl]carbonyl}-4-piperidinyl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8918288
• LogD (pH = 7.4): 0.8607325
• Log P: 1.4563955
• 摩尔折射率: 113.2387 cm^3
• 极化性: 39.512665 Å^3
• 极化表面积: 58.56 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: 0.35
• LOG S: -3.52
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4