ethyl 4-(cyclopropylmethyl)-1-[(5-ethylthiophen-2-yl)sulfonyl]piperidine-4-carboxylate

• ChemBase编号: 516671
• 分子式: C18H27NO4S2
• 平均质量: 385.54128
• 单一同位素质量: 385.13815035
• SMILES: S(=O)(=O)(c1sc(cc1)CC)N1CCC(C(=O)OCC)(CC2CC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1ccc(s1)CC)CC1CC1
• InChI: InChI=1S/C18H27NO4S2/c1-3-15-7-8-16(24-15)25(21,22)19-11-9-18(10-12-19,13-14-5-6-14)17(20)23-4-2/h7-8,14H,3-6,9-13H2,1-2H3
• InChIKey: DSVWXXSSXTXPNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(cyclopropylmethyl)-1-[(5-ethylthiophen-2-yl)sulfonyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(cyclopropylmethyl)-1-(5-ethylthiophen-2-ylsulfonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(cyclopropylmethyl)-1-[(5-ethyl-2-thienyl)sulfonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9077537
• LogD (pH = 7.4): 3.9077537
• Log P: 3.9077537
• 摩尔折射率: 98.2043 cm^3
• 极化性: 39.350784 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.16
• LOG S: -4.42
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4