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

• ChemBase编号: 464901
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: c1(N2CCC(N3CC(C(=O)NCCc4ccccc4)CCC3)CC2)ncccn1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncccn1)NCCc1ccccc1
• InChI: InChI=1S/C23H31N5O/c29-22(24-14-9-19-6-2-1-3-7-19)20-8-4-15-28(18-20)21-10-16-27(17-11-21)23-25-12-5-13-26-23/h1-3,5-7,12-13,20-21H,4,8-11,14-18H2,(H,24,29)
• InChIKey: LFTASKBVQQVBEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.691494
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8462642
• LogD (pH = 7.4): 0.49120834
• Log P: 2.5222573
• 摩尔折射率: 116.8624 cm^3
• 极化性: 44.49247 Å^3
• 极化表面积: 61.36 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: 3.11
• LOG S: -4.72
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6