N-cyclopentyl-1-(2-methoxyacetyl)-N-(thiophen-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 344264
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: C(=O)(N(Cc1cscc1)C1CCCC1)C1CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N(C1CCCC1)Cc1cscc1
• InChI: InChI=1S/C19H28N2O3S/c1-24-13-18(22)20-9-6-16(7-10-20)19(23)21(17-4-2-3-5-17)12-15-8-11-25-14-15/h8,11,14,16-17H,2-7,9-10,12-13H2,1H3
• InChIKey: BKZJWMVDLZXCSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-(2-methoxyacetyl)-N-(thiophen-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-cyclopentyl-1-(2-methoxyacetyl)-N-(thiophen-3-ylmethyl)piperidine-4-carboxamide
• 别名: N-cyclopentyl-1-(methoxyacetyl)-N-(3-thienylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8160775
• LogD (pH = 7.4): 1.8160794
• Log P: 1.8160794
• 摩尔折射率: 98.8418 cm^3
• 极化性: 38.279514 Å^3
• 极化表面积: 49.85 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: 2.05
• LOG S: -3.61
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6