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

• ChemBase编号: 358466
• 分子式: C22H30ClN3O3
• 平均质量: 419.9449
• 单一同位素质量: 419.19756952
• SMILES: N1(C(=O)COc2c(Cl)cccc2)CCC(N2CCC(C(=O)NC3CC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)COc1ccccc1Cl)NC1CC1
• InChI: InChI=1S/C22H30ClN3O3/c23-19-3-1-2-4-20(19)29-15-21(27)26-13-9-18(10-14-26)25-11-7-16(8-12-25)22(28)24-17-5-6-17/h1-4,16-18H,5-15H2,(H,24,28)
• InChIKey: MXEPSSFRIQFQML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.810067
• 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: 44.135292 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: 0.71
• LOG S: -3.34
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6