2-[cyclopentyl(methyl)amino]-1-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 668641
• 分子式: C20H36N6O2
• 平均质量: 392.53884
• 单一同位素质量: 392.28997442
• SMILES: n1(c(nnc1C1CCN(C(=O)CN(C2CCCC2)C)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)CN(C1CCCC1)C)C
• InChI: InChI=1S/C20H36N6O2/c1-23(12-13-27)14-18-21-22-20(25(18)3)16-8-10-26(11-9-16)19(28)15-24(2)17-6-4-5-7-17/h16-17,27H,4-15H2,1-3H3
• InChIKey: FAGPNBIODPVEDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[cyclopentyl(methyl)amino]-1-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[cyclopentyl(methyl)amino]-1-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
• 别名: 2-[({5-[1-(N-cyclopentyl-N-methylglycyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.593013
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.198889
• LogD (pH = 7.4): -1.6023095
• Log P: -0.47475335
• 摩尔折射率: 112.5681 cm^3
• 极化性: 42.763268 Å^3
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.93
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 8