N-(1,3-dimethyl-1H-pyrazol-4-yl)-4-[3-(morpholin-4-yl)-3-oxopropyl]piperidine-1-carboxamide

• ChemBase编号: 334224
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(c(nn(c1)C)C)NC(=O)N1CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CCC(=O)N1CCOCC1)Nc1cn(nc1C)C
• InChI: InChI=1S/C18H29N5O3/c1-14-16(13-21(2)20-14)19-18(25)23-7-5-15(6-8-23)3-4-17(24)22-9-11-26-12-10-22/h13,15H,3-12H2,1-2H3,(H,19,25)
• InChIKey: OVSSPJXFFXISIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-4-[3-(morpholin-4-yl)-3-oxopropyl]piperidine-1-carboxamide
• IUPAC传统名: N-(1,3-dimethylpyrazol-4-yl)-4-[3-(morpholin-4-yl)-3-oxopropyl]piperidine-1-carboxamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(3-morpholin-4-yl-3-oxopropyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.213257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.011942871
• LogD (pH = 7.4): 0.01211642
• Log P: 0.012182866
• 摩尔折射率: 111.1341 cm^3
• 极化性: 37.43559 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.31
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4