4-[1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]thiomorpholine

• ChemBase编号: 697892
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(c1ccc(n1C)c1ccccc1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C21H27N3OS/c1-22-19(17-5-3-2-4-6-17)7-8-20(22)21(25)24-11-9-18(10-12-24)23-13-15-26-16-14-23/h2-8,18H,9-16H2,1H3
• InChIKey: XSRWJTCKGZATIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]thiomorpholine
• IUPAC传统名: 4-[1-(1-methyl-5-phenylpyrrole-2-carbonyl)piperidin-4-yl]thiomorpholine
• 别名: 4-{1-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]piperidin-4-yl}thiomorpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.53047055
• LogD (pH = 7.4): 1.1920635
• Log P: 2.449991
• 摩尔折射率: 110.2877 cm^3
• 极化性: 43.308193 Å^3
• 极化表面积: 28.48 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: 2
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.52
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3