N-[(5-chlorothiophen-2-yl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 790043
• 分子式: C16H19ClN2O2S
• 平均质量: 338.85226
• 单一同位素质量: 338.08557654
• SMILES: C1(C(=O)NCc2sc(cc2)Cl)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1ccc(s1)Cl
• InChI: InChI=1S/C16H19ClN2O2S/c17-15-6-5-14(22-15)9-18-16(20)12-3-1-7-19(10-12)11-13-4-2-8-21-13/h2,4-6,8,12H,1,3,7,9-11H2,(H,18,20)
• InChIKey: MDSDRIYQXYQZGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-1-(2-furylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.175227
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.12505734
• LogD (pH = 7.4): 1.8701224
• Log P: 3.0280359
• 摩尔折射率: 87.4056 cm^3
• 极化性: 34.139412 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.68
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5