1-cyclopentanecarbonyl-N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 706981
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N(C(=O)C1CCN(C(=O)C2CCCC2)CC1)(C1CC1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)C1CCN(CC1)C(=O)C1CCCC1)C1CC1
• InChI: InChI=1S/C22H30N2O3/c25-20-7-3-4-16(14-20)15-24(19-8-9-19)22(27)18-10-12-23(13-11-18)21(26)17-5-1-2-6-17/h3-4,7,14,17-19,25H,1-2,5-6,8-13,15H2
• InChIKey: FODZMDLSHZZBCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-cyclopropyl-N-(3-hydroxybenzyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.414644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.685936
• LogD (pH = 7.4): 2.6818357
• Log P: 2.6859899
• 摩尔折射率: 104.6627 cm^3
• 极化性: 40.62678 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.17
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5