1-(1-methyl-4-phenylpiperidine-4-carbonyl)-4-(3-methylpyridin-2-yl)piperazine

• ChemBase编号: 820127
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C1(C(=O)N2CCN(c3ncccc3C)CC2)(CCN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)(c1ccccc1)C(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C23H30N4O/c1-19-7-6-12-24-21(19)26-15-17-27(18-16-26)22(28)23(10-13-25(2)14-11-23)20-8-4-3-5-9-20/h3-9,12H,10-11,13-18H2,1-2H3
• InChIKey: SRPZJZOAOWROSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-4-phenylpiperidine-4-carbonyl)-4-(3-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-(1-methyl-4-phenylpiperidine-4-carbonyl)-4-(3-methylpyridin-2-yl)piperazine
• 别名: 1-[(1-methyl-4-phenyl-4-piperidinyl)carbonyl]-4-(3-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9712216
• LogD (pH = 7.4): 1.7744788
• Log P: 3.221954
• 摩尔折射率: 114.328 cm^3
• 极化性: 43.47027 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -4.02
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3