1-methyl-4-{[6-(3-methyl-3-phenylpiperidin-1-yl)pyridin-3-yl]methyl}piperazine

• ChemBase编号: 387015
• 分子式: C23H32N4
• 平均质量: 364.52698
• 单一同位素质量: 364.26269704
• SMILES: N1(c2ncc(CN3CCN(CC3)C)cc2)CC(c2ccccc2)(CCC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C23H32N4/c1-23(21-7-4-3-5-8-21)11-6-12-27(19-23)22-10-9-20(17-24-22)18-26-15-13-25(2)14-16-26/h3-5,7-10,17H,6,11-16,18-19H2,1-2H3
• InChIKey: GCOIRNMWTSGUSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[6-(3-methyl-3-phenylpiperidin-1-yl)pyridin-3-yl]methyl}piperazine
• IUPAC传统名: 1-methyl-4-{[6-(3-methyl-3-phenylpiperidin-1-yl)pyridin-3-yl]methyl}piperazine
• 别名: 1-methyl-4-{[6-(3-methyl-3-phenylpiperidin-1-yl)pyridin-3-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2799752
• LogD (pH = 7.4): 3.1176443
• Log P: 3.9737349
• 摩尔折射率: 114.3427 cm^3
• 极化性: 43.824154 Å^3
• 极化表面积: 22.61 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: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.31
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4