N-(prop-2-en-1-yl)-3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carboxamide

• ChemBase编号: 424612
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)NCC=C)CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: C=CCNC(=O)N1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C19H26N2O3/c1-4-10-20-19(23)21-11-6-8-16(13-21)18(22)15-7-5-9-17(12-15)24-14(2)3/h4-5,7,9,12,14,16H,1,6,8,10-11,13H2,2-3H3,(H,20,23)
• InChIKey: PSWRVNWHUGDLDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.749176
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6374128
• LogD (pH = 7.4): 2.637413
• Log P: 2.637413
• 摩尔折射率: 94.671 cm^3
• 极化性: 36.369804 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.61
• LOG S: -4.72
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5