1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(3-hydroxyphenyl)methyl]-N-methylpiperidine-3-carboxamide

• ChemBase编号: 822357
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: C(=O)(C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1)N(Cc1cc(O)ccc1)C
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C23H33N3O3/c1-24(15-17-4-2-6-21(27)14-17)22(28)19-5-3-11-26(16-19)20-9-12-25(13-10-20)23(29)18-7-8-18/h2,4,6,14,18-20,27H,3,5,7-13,15-16H2,1H3
• InChIKey: AZVDJXXJBNSKPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(3-hydroxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(3-hydroxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-(3-hydroxybenzyl)-N-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.174976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8795788
• LogD (pH = 7.4): -0.6253371
• Log P: 0.7161669
• 摩尔折射率: 113.5466 cm^3
• 极化性: 43.994858 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.64
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5