N-[(1-hydroxycyclohexyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 568174
• 分子式: C21H39N3O2
• 平均质量: 365.55326
• 单一同位素质量: 365.3042275
• SMILES: N1(CC(C(=O)NCC2(O)CCCCC2)CCC1)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)NCC1(O)CCCCC1
• InChI: InChI=1S/C21H39N3O2/c1-17(2)23-13-8-19(9-14-23)24-12-6-7-18(15-24)20(25)22-16-21(26)10-4-3-5-11-21/h17-19,26H,3-16H2,1-2H3,(H,22,25)
• InChIKey: IVQBZHVUWVFLGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-hydroxycyclohexyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[(1-hydroxycyclohexyl)methyl]-1-(1-isopropylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-[(1-hydroxycyclohexyl)methyl]-1'-isopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.385405
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.895494
• LogD (pH = 7.4): -1.4517574
• Log P: 1.6690474
• 摩尔折射率: 106.7495 cm^3
• 极化性: 42.101627 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -2.47
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4