N-cyclopropyl-1-{1-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 456438
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C(=O)(C1CN(C2CCN(Cc3cc(=O)c(co3)OC)CC2)CCC1)NC1CC1
• Canonical SMILES: COc1coc(cc1=O)CN1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C21H31N3O4/c1-27-20-14-28-18(11-19(20)25)13-23-9-6-17(7-10-23)24-8-2-3-15(12-24)21(26)22-16-4-5-16/h11,14-17H,2-10,12-13H2,1H3,(H,22,26)
• InChIKey: OMWVJZPPTAGFQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(5-methoxy-4-oxopyran-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.910446
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0598953
• LogD (pH = 7.4): -1.5105032
• Log P: 0.4592141
• 摩尔折射率: 109.3528 cm^3
• 极化性: 41.74382 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.54
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6