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

• ChemBase编号: 705348
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1n(ccc1C)CCNC(=O)C1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCCn1ccc(n1)C
• InChI: InChI=1S/C18H31N5O/c1-15-5-12-23(20-15)13-8-19-18(24)16-4-3-9-22(14-16)17-6-10-21(2)11-7-17/h5,12,16-17H,3-4,6-11,13-14H2,1-2H3,(H,19,24)
• InChIKey: IXRTZSAQBYCTII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.41

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.800624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.904053
• LogD (pH = 7.4): -2.735477
• Log P: 0.22367825
• 摩尔折射率: 107.9699 cm^3
• 极化性: 37.4827 Å^3
• 极化表面积: 53.4 Å^2