1-[1-(5-chloropyridin-2-yl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 530289
• 分子式: C24H31ClN4O
• 平均质量: 426.98214
• 单一同位素质量: 426.21863931
• SMILES: N1(CC(C(=O)NCCc2ccccc2)CCC1)C1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ccc(cn1)Cl)NCCc1ccccc1
• InChI: InChI=1S/C24H31ClN4O/c25-21-8-9-23(27-17-21)28-15-11-22(12-16-28)29-14-4-7-20(18-29)24(30)26-13-10-19-5-2-1-3-6-19/h1-3,5-6,8-9,17,20,22H,4,7,10-16,18H2,(H,26,30)
• InChIKey: NXTRJDXQWVWFJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-chloropyridin-2-yl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(5-chloropyridin-2-yl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 1'-(5-chloropyridin-2-yl)-N-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.772377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32859173
• LogD (pH = 7.4): 1.5874648
• Log P: 3.7478116
• 摩尔折射率: 123.2135 cm^3
• 极化性: 47.248127 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 3.86
• LOG S: -5.61
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6