N-ethyl-4-[3-(1-methylpiperidin-2-yl)propanamido]piperidine-1-carboxamide

• ChemBase编号: 588591
• 分子式: C17H32N4O2
• 平均质量: 324.46158
• 单一同位素质量: 324.25252628
• SMILES: C(=O)(N1CCC(NC(=O)CCC2N(C)CCCC2)CC1)NCC
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NC(=O)CCC1CCCCN1C
• InChI: InChI=1S/C17H32N4O2/c1-3-18-17(23)21-12-9-14(10-13-21)19-16(22)8-7-15-6-4-5-11-20(15)2/h14-15H,3-13H2,1-2H3,(H,18,23)(H,19,22)
• InChIKey: OSCWSXTWBCEMJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-[3-(1-methylpiperidin-2-yl)propanamido]piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-[3-(1-methylpiperidin-2-yl)propanamido]piperidine-1-carboxamide
• 别名: N-ethyl-4-{[3-(1-methylpiperidin-2-yl)propanoyl]amino}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.311402
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.36637
• LogD (pH = 7.4): -2.0892084
• Log P: 0.02133232
• 摩尔折射率: 92.1025 cm^3
• 极化性: 35.66978 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 0.63
• LOG S: -2.1
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5