1-(furan-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 589075
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: c1(c2c(sc1)CCCC2)CNC(=O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCc1csc2c1CCCC2
• InChI: InChI=1S/C20H26N2O2S/c23-20(21-12-16-14-25-19-6-2-1-5-18(16)19)15-7-9-22(10-8-15)13-17-4-3-11-24-17/h3-4,11,14-15H,1-2,5-10,12-13H2,(H,21,23)
• InChIKey: YJHPBRWBNFQGQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.5938184
• Log P: 3.554342
• 摩尔折射率: 101.2311 cm^3
• 极化性: 38.64713 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.33071
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.822961

Provided by Chembridge

• Log P: 3.29
• LOG S: -4.62
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1