N-ethyl-4-[4-(piperidin-3-yl)benzamido]piperidine-1-carboxamide

• ChemBase编号: 454456
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C(=O)(N1CCC(NC(=O)c2ccc(cc2)C2CNCCC2)CC1)NCC
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NC(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C20H30N4O2/c1-2-22-20(26)24-12-9-18(10-13-24)23-19(25)16-7-5-15(6-8-16)17-4-3-11-21-14-17/h5-8,17-18,21H,2-4,9-14H2,1H3,(H,22,26)(H,23,25)
• InChIKey: LEKJLZNWPKSYQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-[4-(piperidin-3-yl)benzamido]piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-[4-(piperidin-3-yl)benzamido]piperidine-1-carboxamide
• 别名: N-ethyl-4-[(4-piperidin-3-ylbenzoyl)amino]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.8771305
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.4871576
• LogD (pH = 7.4): -1.7757342
• Log P: 0.73121977
• 摩尔折射率: 103.4214 cm^3
• 极化性: 39.435707 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.79
• LOG S: -3.34
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 4