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

• ChemBase编号: 695804
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: C1(C(=O)N(CCn2nccc2)C)CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)N(CCn1cccn1)C
• InChI: InChI=1S/C18H31N5O/c1-20-11-6-17(7-12-20)22-9-3-5-16(15-22)18(24)21(2)13-14-23-10-4-8-19-23/h4,8,10,16-17H,3,5-7,9,11-15H2,1-2H3
• InChIKey: NMMQSFHJSGOTIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(1-methylpiperidin-4-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-methyl-1-(1-methylpiperidin-4-yl)-N-[2-(pyrazol-1-yl)ethyl]piperidine-3-carboxamide
• 别名: N,1'-dimethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.826986
• LogD (pH = 7.4): -2.6561794
• Log P: 0.31598416
• 摩尔折射率: 108.2751 cm^3
• 极化性: 37.562965 Å^3
• 极化表面积: 44.61 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: 0.75
• LOG S: -2.27
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5