N-cyclopropyl-1-[1-(2-hydroxyacetyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 321954
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CO)CC2)CCC1)NC1CC1
• Canonical SMILES: OCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C16H27N3O3/c20-11-15(21)18-8-5-14(6-9-18)19-7-1-2-12(10-19)16(22)17-13-3-4-13/h12-14,20H,1-11H2,(H,17,22)
• InChIKey: ITJLLTQGGLEWOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(2-hydroxyacetyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(2-hydroxyacetyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-glycoloyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.628563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.632988
• LogD (pH = 7.4): -3.3071592
• Log P: -1.2620621
• 摩尔折射率: 83.5706 cm^3
• 极化性: 32.607574 Å^3
• 极化表面积: 72.88 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: 2
• Log P: -0.84
• LOG S: -2.05
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4