1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-4-(thian-4-yl)piperazine

• ChemBase编号: 543596
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: c1(C(=O)N2CCN(CC2)C2CCSCC2)oc(cc1)CN1CCCC1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H29N3O2S/c23-19(18-4-3-17(24-18)15-20-7-1-2-8-20)22-11-9-21(10-12-22)16-5-13-25-14-6-16/h3-4,16H,1-2,5-15H2
• InChIKey: UPUGMMITPOBACS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-4-(thian-4-yl)piperazine
• 别名: 1-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.9725242
• LogD (pH = 7.4): 0.37316513
• Log P: 1.29846
• 摩尔折射率: 103.7851 cm^3
• 极化性: 39.741238 Å^3
• 极化表面积: 39.93 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: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.03
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 4