1-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-2-phenylpiperazine

• ChemBase编号: 459150
• 分子式: C22H30N4
• 平均质量: 350.5004
• 单一同位素质量: 350.24704698
• SMILES: N1(CC2(c3ncc(cc3)C)CCNCC2)C(c2ccccc2)CNCC1
• Canonical SMILES: Cc1ccc(nc1)C1(CCNCC1)CN1CCNCC1c1ccccc1
• InChI: InChI=1S/C22H30N4/c1-18-7-8-21(25-15-18)22(9-11-23-12-10-22)17-26-14-13-24-16-20(26)19-5-3-2-4-6-19/h2-8,15,20,23-24H,9-14,16-17H2,1H3
• InChIKey: SXGLTORREHCLIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-2-phenylpiperazine
• IUPAC传统名: 1-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-2-phenylpiperazine
• 别名: 1-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-2-phenylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8085904
• LogD (pH = 7.4): -1.8194851
• Log P: 2.7362444
• 摩尔折射率: 107.0061 cm^3
• 极化性: 42.300453 Å^3
• 极化表面积: 40.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -2.88
• 极化表面积: 40.19 Å^2
• 可自由旋转的化学键: 4