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

• ChemBase编号: 596890
• 分子式: C20H31N7O
• 平均质量: 385.50644
• 单一同位素质量: 385.25900865
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)CN(C2CCCC2)C)CCC1)C
• Canonical SMILES: CN(C1CCCC1)CC(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C20H31N7O/c1-24(17-7-3-4-8-17)14-19(28)27-10-5-6-16(12-27)20-23-22-18(25(20)2)13-26-11-9-21-15-26/h9,11,15-17H,3-8,10,12-14H2,1-2H3
• InChIKey: OXQFEYVKWWCNBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.115538
• LogD (pH = 7.4): -0.8945355
• Log P: 0.25953853
• 摩尔折射率: 110.0432 cm^3
• 极化性: 41.424515 Å^3
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.77
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6