N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 712522
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: C1(C(=O)N(CCn2c(ncc2)C)C)CN(C2CCOCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)N(CCn1ccnc1C)C
• InChI: InChI=1S/C18H30N4O2/c1-15-19-7-9-21(15)11-10-20(2)18(23)16-4-3-8-22(14-16)17-5-12-24-13-6-17/h7,9,16-17H,3-6,8,10-14H2,1-2H3
• InChIKey: NXYXXTMNJVJTKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.418947
• LogD (pH = 7.4): -2.7226133
• Log P: 0.05077483
• 摩尔折射率: 94.6883 cm^3
• 极化性: 36.662666 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 1.71
• LOG S: -3.1
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5