N-(2-chloro-4-fluoro-5-methylphenyl)-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 663163
• 分子式: C18H25ClFN3O2
• 平均质量: 369.8614032
• 单一同位素质量: 369.16193296
• SMILES: C(=O)(N1C(CN2CCOCC2)CCCC1)Nc1c(cc(c(c1)C)F)Cl
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)Nc1cc(C)c(cc1Cl)F
• InChI: InChI=1S/C18H25ClFN3O2/c1-13-10-17(15(19)11-16(13)20)21-18(24)23-5-3-2-4-14(23)12-22-6-8-25-9-7-22/h10-11,14H,2-9,12H2,1H3,(H,21,24)
• InChIKey: QRHYJBDDMNZZRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-4-fluoro-5-methylphenyl)-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-chloro-4-fluoro-5-methylphenyl)-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• 别名: N-(2-chloro-4-fluoro-5-methylphenyl)-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.19888
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0047946
• LogD (pH = 7.4): 3.203722
• Log P: 3.295208
• 摩尔折射率: 98.3593 cm^3
• 极化性: 37.047474 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.55
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3