methyl 1-methyl-5-{[2-(pyridin-2-yl)piperidin-1-yl]sulfonyl}-1H-pyrrole-2-carboxylate

• ChemBase编号: 638170
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S(=O)(=O)(c1n(c(cc1)C(=O)OC)C)N1C(c2ncccc2)CCCC1
• Canonical SMILES: COC(=O)c1ccc(n1C)S(=O)(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C17H21N3O4S/c1-19-15(17(21)24-2)9-10-16(19)25(22,23)20-12-6-4-8-14(20)13-7-3-5-11-18-13/h3,5,7,9-11,14H,4,6,8,12H2,1-2H3
• InChIKey: WQHPGJBLCDWIDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methyl-5-{[2-(pyridin-2-yl)piperidin-1-yl]sulfonyl}-1H-pyrrole-2-carboxylate
• IUPAC传统名: methyl 1-methyl-5-[2-(pyridin-2-yl)piperidin-1-ylsulfonyl]pyrrole-2-carboxylate
• 别名: methyl 1-methyl-5-{[2-(2-pyridinyl)-1-piperidinyl]sulfonyl}-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9800804
• LogD (pH = 7.4): 1.9933805
• Log P: 1.993553
• 摩尔折射率: 92.6417 cm^3
• 极化性: 36.730587 Å^3
• 极化表面积: 81.5 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: 2.1
• LOG S: -2.34
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 4