4-[(methylsulfanyl)methyl]-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidine

• ChemBase编号: 688972
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: c1(C(=O)N2CCC(CC2)CSC)oc(cc1)CN1CCCC1
• Canonical SMILES: CSCC1CCN(CC1)C(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C17H26N2O2S/c1-22-13-14-6-10-19(11-7-14)17(20)16-5-4-15(21-16)12-18-8-2-3-9-18/h4-5,14H,2-3,6-13H2,1H3
• InChIKey: PUBMNNWGZLISCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(methylsulfanyl)methyl]-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidine
• IUPAC传统名: 4-[(methylsulfanyl)methyl]-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidine
• 别名: 4-[(methylthio)methyl]-1-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.35389766
• LogD (pH = 7.4): 1.3960109
• Log P: 2.0157192
• 摩尔折射率: 92.5038 cm^3
• 极化性: 35.258213 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.06
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5