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

• ChemBase编号: 782662
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: N1(CC(C(=O)NCCc2ccccc2)CCC1)C1CCN(c2nccnc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1cnccn1)NCCc1ccccc1
• InChI: InChI=1S/C23H31N5O/c29-23(26-11-8-19-5-2-1-3-6-19)20-7-4-14-28(18-20)21-9-15-27(16-10-21)22-17-24-12-13-25-22/h1-3,5-6,12-13,17,20-21H,4,7-11,14-16,18H2,(H,26,29)
• InChIKey: OVSMLUUOTLXYHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.700903
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4543469
• LogD (pH = 7.4): -0.15493885
• Log P: 1.9260944
• 摩尔折射率: 116.2518 cm^3
• 极化性: 44.489162 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: 2.31
• LOG S: -4.04
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6