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

• ChemBase编号: 360569
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)CCc2c[nH]nc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)CCc1c[nH]nc1
• InChI: InChI=1S/C17H29N5O/c1-21-9-6-16(7-10-21)22-8-2-3-15(13-22)20-17(23)5-4-14-11-18-19-12-14/h11-12,15-16H,2-10,13H2,1H3,(H,18,19)(H,20,23)
• InChIKey: RFMOMFGQCVYUNV-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-4-yl)propanamide
• IUPAC传统名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-3-(1H-pyrazol-4-yl)propanamide
• 别名: N-(1'-methyl-1,4'-bipiperidin-3-yl)-3-(1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.293353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.526406
• LogD (pH = 7.4): -1.8719453
• Log P: 0.2874954
• 摩尔折射率: 93.0543 cm^3
• 极化性: 35.72041 Å^3
• 极化表面积: 64.26 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: 0.04
• LOG S: -1.37
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5