1-(cyclopropylmethyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

• ChemBase编号: 599042
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(Nc1cnc(Oc2ccccc2)cc1)C1CCN(CC2CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC1CC1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C21H25N3O2/c25-21(17-10-12-24(13-11-17)15-16-6-7-16)23-18-8-9-20(22-14-18)26-19-4-2-1-3-5-19/h1-5,8-9,14,16-17H,6-7,10-13,15H2,(H,23,25)
• InChIKey: NVEHDRXUPJPINY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-(6-phenoxy-3-pyridinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.890566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.046906292
• LogD (pH = 7.4): 1.1816105
• Log P: 3.3552315
• 摩尔折射率: 102.9867 cm^3
• 极化性: 39.4436 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 3.45
• LOG S: -4.25
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6