N-[(3-methoxyphenyl)methyl]-3-{1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase编号: 500941
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1)C)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C25H36N4O3/c1-18-23(19(2)28(3)27-18)11-13-25(31)29-14-6-8-20(17-29)10-12-24(30)26-16-21-7-5-9-22(15-21)32-4/h5,7,9,15,20H,6,8,10-14,16-17H2,1-4H3,(H,26,30)
• InChIKey: RNJXJXNMJZENOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-{1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-{1-[3-(trimethylpyrazol-4-yl)propanoyl]piperidin-3-yl}propanamide
• 别名: N-(3-methoxybenzyl)-3-{1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.523858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2200131
• LogD (pH = 7.4): 2.2225018
• Log P: 2.2225337
• 摩尔折射率: 137.5025 cm^3
• 极化性: 48.318584 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -5.57
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8