4-[1-(4-methyl-2-phenylpyrimidine-5-carbonyl)piperidin-4-yl]thiomorpholine

• ChemBase编号: 836401
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: c1(C(=O)N2CCC(N3CCSCC3)CC2)c(nc(nc1)c1ccccc1)C
• Canonical SMILES: O=C(c1cnc(nc1C)c1ccccc1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C21H26N4OS/c1-16-19(15-22-20(23-16)17-5-3-2-4-6-17)21(26)25-9-7-18(8-10-25)24-11-13-27-14-12-24/h2-6,15,18H,7-14H2,1H3
• InChIKey: ILVVWDCXORHYEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-methyl-2-phenylpyrimidine-5-carbonyl)piperidin-4-yl]thiomorpholine
• IUPAC传统名: 4-[1-(4-methyl-2-phenylpyrimidine-5-carbonyl)piperidin-4-yl]thiomorpholine
• 别名: 4-{1-[(4-methyl-2-phenylpyrimidin-5-yl)carbonyl]piperidin-4-yl}thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7538676
• LogD (pH = 7.4): 1.0198971
• Log P: 2.193353
• 摩尔折射率: 122.4079 cm^3
• 极化性: 43.124485 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.63
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3