1-(cyclopropylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

• ChemBase编号: 592260
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(CC2CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC1CC1)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C21H25N3O2/c25-21(17-9-12-24(13-10-17)15-16-3-4-16)23-18-5-7-19(8-6-18)26-20-2-1-11-22-14-20/h1-2,5-8,11,14,16-17H,3-4,9-10,12-13,15H2,(H,23,25)
• InChIKey: CLXPMQYYDFMNJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-[4-(3-pyridinyloxy)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.431661
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6953357
• LogD (pH = 7.4): 0.55444527
• Log P: 2.7607741
• 摩尔折射率: 102.6732 cm^3
• 极化性: 39.439068 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: 2.62
• LOG S: -3.61
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6