N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 778656
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)c2cc(Cn3nccc3)ccc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C22H31N5O/c1-25-13-8-21(9-14-25)26-11-3-7-20(17-26)24-22(28)19-6-2-5-18(15-19)16-27-12-4-10-23-27/h2,4-6,10,12,15,20-21H,3,7-9,11,13-14,16-17H2,1H3,(H,24,28)
• InChIKey: OSRYNDLBGPUOPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-(1'-methyl-1,4'-bipiperidin-3-yl)-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.998637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0192814
• LogD (pH = 7.4): -0.3531346
• Log P: 1.7109106
• 摩尔折射率: 124.2305 cm^3
• 极化性: 43.175144 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.41
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5