2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}acetamide

• ChemBase编号: 511887
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: C(=O)(C1CN(C2CCN(CC(=O)N)CC2)CCC1)N1CCCC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H30N4O2/c18-16(22)13-19-10-5-15(6-11-19)21-9-3-4-14(12-21)17(23)20-7-1-2-8-20/h14-15H,1-13H2,(H2,18,22)
• InChIKey: GJIYSCZPHZPMAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}acetamide
• 别名: 2-[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.290274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.688025
• LogD (pH = 7.4): -3.4858947
• Log P: -0.8367586
• 摩尔折射率: 90.7305 cm^3
• 极化性: 35.331074 Å^3
• 极化表面积: 69.88 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: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -2.94
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 4