N-cyclopentyl-1-(furan-2-ylmethyl)-N-(thiophen-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 766557
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: C(=O)(N(Cc1cscc1)C1CCCC1)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccsc1)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C21H28N2O2S/c24-21(18-5-3-10-22(14-18)15-20-8-4-11-25-20)23(19-6-1-2-7-19)13-17-9-12-26-16-17/h4,8-9,11-12,16,18-19H,1-3,5-7,10,13-15H2
• InChIKey: JMHYOMMMEYIYNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-(furan-2-ylmethyl)-N-(thiophen-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-(furan-2-ylmethyl)-N-(thiophen-3-ylmethyl)piperidine-3-carboxamide
• 别名: N-cyclopentyl-1-(2-furylmethyl)-N-(3-thienylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.83261144
• LogD (pH = 7.4): 2.5846903
• Log P: 3.7039337
• 摩尔折射率: 104.9667 cm^3
• 极化性: 40.649387 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.9
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6