N3-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)piperidine-1,3-dicarboxamide

• ChemBase编号: 324836
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)C2CN(C(=O)N)CCC2)cccn1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCc1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C20H31N5O2/c1-24(17-9-3-2-4-10-17)18-15(7-5-11-22-18)13-23-19(26)16-8-6-12-25(14-16)20(21)27/h5,7,11,16-17H,2-4,6,8-10,12-14H2,1H3,(H2,21,27)(H,23,26)
• InChIKey: QCTKRKNTDDNSQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)piperidine-1,3-dicarboxamide
• 别名: N~3~-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.1624565
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0398233
• LogD (pH = 7.4): 1.7134274
• Log P: 1.7378424
• 摩尔折射率: 106.0948 cm^3
• 极化性: 40.29611 Å^3
• 极化表面积: 91.56 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: 2
• Log P: 1.4
• LOG S: -4.29
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5