N-cyclopropyl-1-{1-[2-(4-hydroxyphenyl)acetyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 826516
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C(=O)(C1CN(C2CCN(C(=O)Cc3ccc(cc3)O)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)Cc1ccc(cc1)O)NC1CC1
• InChI: InChI=1S/C22H31N3O3/c26-20-7-3-16(4-8-20)14-21(27)24-12-9-19(10-13-24)25-11-1-2-17(15-25)22(28)23-18-5-6-18/h3-4,7-8,17-19,26H,1-2,5-6,9-15H2,(H,23,28)
• InChIKey: QXKUBZPXMXXAKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[2-(4-hydroxyphenyl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[2-(4-hydroxyphenyl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(4-hydroxyphenyl)acetyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.778488
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.281279
• LogD (pH = 7.4): -0.94886243
• Log P: 0.39456072
• 摩尔折射率: 108.5712 cm^3
• 极化性: 42.155823 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 0.93
• LOG S: -2.23
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5