1-(3,5-dimethoxybenzoyl)-N-(thiolan-3-yl)piperidine-4-carboxamide

• ChemBase编号: 843109
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: C(=O)(c1cc(cc(c1)OC)OC)N1CCC(C(=O)NC2CCSC2)CC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N1CCC(CC1)C(=O)NC1CSCC1
• InChI: InChI=1S/C19H26N2O4S/c1-24-16-9-14(10-17(11-16)25-2)19(23)21-6-3-13(4-7-21)18(22)20-15-5-8-26-12-15/h9-11,13,15H,3-8,12H2,1-2H3,(H,20,22)
• InChIKey: LFVIHJBURWFDEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethoxybenzoyl)-N-(thiolan-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(3,5-dimethoxybenzoyl)-N-(thiolan-3-yl)piperidine-4-carboxamide
• 别名: 1-(3,5-dimethoxybenzoyl)-N-(tetrahydro-3-thienyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.878834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0825325
• LogD (pH = 7.4): 1.0825329
• Log P: 1.0825329
• 摩尔折射率: 102.6987 cm^3
• 极化性: 39.45474 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 0.55
• LOG S: -4.94
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3