4-(4-methylphenoxy)-N-[1-(pyridin-4-yl)propyl]piperidine-4-carboxamide

• ChemBase编号: 505410
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(C1(Oc2ccc(cc2)C)CCNCC1)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)C1(CCNCC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C21H27N3O2/c1-3-19(17-8-12-22-13-9-17)24-20(25)21(10-14-23-15-11-21)26-18-6-4-16(2)5-7-18/h4-9,12-13,19,23H,3,10-11,14-15H2,1-2H3,(H,24,25)
• InChIKey: QDQBZEVLFSXUKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenoxy)-N-[1-(pyridin-4-yl)propyl]piperidine-4-carboxamide
• IUPAC传统名: 4-(4-methylphenoxy)-N-[1-(pyridin-4-yl)propyl]piperidine-4-carboxamide
• 别名: 4-(4-methylphenoxy)-N-(1-pyridin-4-ylpropyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.361167
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.75384617
• LogD (pH = 7.4): 0.36353305
• Log P: 2.541516
• 摩尔折射率: 101.9606 cm^3
• 极化性: 40.04318 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.06
• LOG S: -2.23
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6