N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 849295
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1n(c(c(c1C)CCC(=O)NCC(N1CCCCC1)c1cnccc1)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C21H31N5O/c1-16-19(17(2)25(3)24-16)9-10-21(27)23-15-20(18-8-7-11-22-14-18)26-12-5-4-6-13-26/h7-8,11,14,20H,4-6,9-10,12-13,15H2,1-3H3,(H,23,27)
• InChIKey: WOOGPFZRPVILLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[2-(1-piperidinyl)-2-(3-pyridinyl)ethyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.577791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.61564577
• LogD (pH = 7.4): 1.1183634
• Log P: 1.6666662
• 摩尔折射率: 119.6171 cm^3
• 极化性: 41.532482 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.55
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7