N-(1-methoxypropan-2-yl)-1-{2-[(prop-2-en-1-yl)amino]benzoyl}piperidine-4-carboxamide

• ChemBase编号: 649598
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(c1c(NCC=C)cccc1)N1CCC(C(=O)NC(COC)C)CC1
• Canonical SMILES: COCC(NC(=O)C1CCN(CC1)C(=O)c1ccccc1NCC=C)C
• InChI: InChI=1S/C20H29N3O3/c1-4-11-21-18-8-6-5-7-17(18)20(25)23-12-9-16(10-13-23)19(24)22-15(2)14-26-3/h4-8,15-16,21H,1,9-14H2,2-3H3,(H,22,24)
• InChIKey: HROZIAWZWFZTOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxypropan-2-yl)-1-{2-[(prop-2-en-1-yl)amino]benzoyl}piperidine-4-carboxamide
• IUPAC传统名: N-(1-methoxypropan-2-yl)-1-[2-(prop-2-en-1-ylamino)benzoyl]piperidine-4-carboxamide
• 别名: 1-[2-(allylamino)benzoyl]-N-(2-methoxy-1-methylethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.348973
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9841672
• LogD (pH = 7.4): 1.984703
• Log P: 1.9847099
• 摩尔折射率: 104.8494 cm^3
• 极化性: 39.175606 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.53
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8