N-ethyl-3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carboxamide

• ChemBase编号: 771021
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)NCC)CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CCNC(=O)N1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C18H26N2O3/c1-4-19-18(22)20-10-6-8-15(12-20)17(21)14-7-5-9-16(11-14)23-13(2)3/h5,7,9,11,13,15H,4,6,8,10,12H2,1-3H3,(H,19,22)
• InChIKey: WDLJSGJSTDBSJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-3-(3-isopropoxybenzoyl)piperidine-1-carboxamide
• 别名: N-ethyl-3-(3-isopropoxybenzoyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.869468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.262971
• LogD (pH = 7.4): 2.2629712
• Log P: 2.2629712
• 摩尔折射率: 90.2569 cm^3
• 极化性: 34.7725 Å^3
• 极化表面积: 58.64 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: 3.44
• LOG S: -4.49
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3