N-{2-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-1-methylpiperidine-3-carboxamide

• ChemBase编号: 398017
• 分子式: C24H34N6O3
• 平均质量: 454.56516
• 单一同位素质量: 454.26923898
• SMILES: n12c(nnc1CCNC(=O)C1CN(CCC1)C)CCN(Cc1cc3c(OCCO3)cc1)CC2
• Canonical SMILES: CN1CCCC(C1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H34N6O3/c1-28-9-2-3-19(17-28)24(31)25-8-6-22-26-27-23-7-10-29(11-12-30(22)23)16-18-4-5-20-21(15-18)33-14-13-32-20/h4-5,15,19H,2-3,6-14,16-17H2,1H3,(H,25,31)
• InChIKey: GIGRPPDRESTRBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-1-methylpiperidine-3-carboxamide
• IUPAC传统名: N-{2-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-1-methylpiperidine-3-carboxamide
• 别名: N-{2-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-1-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.524417
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -5.311974
• LogD (pH = 7.4): -2.063416
• Log P: 0.33298436
• 摩尔折射率: 127.8117 cm^3
• 极化性: 48.604347 Å^3
• 极化表面积: 84.75 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: 8
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.63
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 6