2-methyl-4-(2-methylphenyl)-1-[4-(piperidine-1-carbonyl)pyridin-2-yl]piperazine

• ChemBase编号: 435404
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(c2cc(C(=O)N3CCCCC3)ccn2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1c1nccc(c1)C(=O)N1CCCCC1)c1ccccc1C
• InChI: InChI=1S/C23H30N4O/c1-18-8-4-5-9-21(18)26-14-15-27(19(2)17-26)22-16-20(10-11-24-22)23(28)25-12-6-3-7-13-25/h4-5,8-11,16,19H,3,6-7,12-15,17H2,1-2H3
• InChIKey: FEJZGXNTVYQEKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(2-methylphenyl)-1-[4-(piperidine-1-carbonyl)pyridin-2-yl]piperazine
• IUPAC传统名: 2-methyl-4-(2-methylphenyl)-1-[4-(piperidine-1-carbonyl)pyridin-2-yl]piperazine
• 别名: 2-methyl-4-(2-methylphenyl)-1-[4-(1-piperidinylcarbonyl)-2-pyridinyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2198396
• LogD (pH = 7.4): 4.2739377
• Log P: 4.2746696
• 摩尔折射率: 115.6656 cm^3
• 极化性: 42.861153 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: 2
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.46
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3