1-{1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl}-N-cyclopropylpiperidine-4-carboxamide

• ChemBase编号: 792725
• 分子式: C22H30ClN3O3
• 平均质量: 419.9449
• 单一同位素质量: 419.19756952
• SMILES: N1(C(=O)COc2ccc(Cl)cc2)CCC(N2CCC(C(=O)NC3CC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)COc1ccc(cc1)Cl)NC1CC1
• InChI: InChI=1S/C22H30ClN3O3/c23-17-1-5-20(6-2-17)29-15-21(27)26-13-9-19(10-14-26)25-11-7-16(8-12-25)22(28)24-18-3-4-18/h1-2,5-6,16,18-19H,3-4,7-15H2,(H,24,28)
• InChIKey: RLAPBYREBLJLDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.810478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7892601
• LogD (pH = 7.4): -0.3324448
• Log P: 1.5202268
• 摩尔折射率: 112.7893 cm^3
• 极化性: 44.109047 Å^3
• 极化表面积: 61.88 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: 0.94
• LOG S: -3.33
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6