1-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(3-methylthiophene-2-carbonyl)piperidine

• ChemBase编号: 549552
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: c1(C(=O)C2CN(C3CCN(Cc4occc4)CC3)CCC2)c(ccs1)C
• Canonical SMILES: O=C(c1sccc1C)C1CCCN(C1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C21H28N2O2S/c1-16-8-13-26-21(16)20(24)17-4-2-9-23(14-17)18-6-10-22(11-7-18)15-19-5-3-12-25-19/h3,5,8,12-13,17-18H,2,4,6-7,9-11,14-15H2,1H3
• InChIKey: MKQONBCCQJGUGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(3-methylthiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(3-methylthiophene-2-carbonyl)piperidine
• 别名: [1'-(2-furylmethyl)-1,4'-bipiperidin-3-yl](3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.579237
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.18427335
• LogD (pH = 7.4): 2.0601587
• Log P: 3.4112554
• 摩尔折射率: 106.4188 cm^3
• 极化性: 40.954433 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: 4
• 质子供体: 0
• Log P: 3.47
• LOG S: -2.6
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5