1-methyl-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)piperidine-2-carboxamide

• ChemBase编号: 537608
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)C2N(C)CCCC2)cccn1
• Canonical SMILES: CN1CCCCC1C(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C24H33N5O/c1-19-8-3-4-10-21(19)28-14-16-29(17-15-28)23-20(9-7-12-25-23)18-26-24(30)22-11-5-6-13-27(22)2/h3-4,7-10,12,22H,5-6,11,13-18H2,1-2H3,(H,26,30)
• InChIKey: DOUQBJMTDQTHRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)piperidine-2-carboxamide
• IUPAC传统名: 1-methyl-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)piperidine-2-carboxamide
• 别名: 1-methyl-N-({2-[4-(2-methylphenyl)-1-piperazinyl]-3-pyridinyl}methyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.205472
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.99722815
• LogD (pH = 7.4): 3.1574023
• Log P: 3.608172
• 摩尔折射率: 123.4665 cm^3
• 极化性: 46.445858 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.02
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 5