N-cyclohexyl-3-({4-[(3-oxopiperazin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidine-1-carboxamide

• ChemBase编号: 675079
• 分子式: C20H33N7O2
• 平均质量: 403.52172
• 单一同位素质量: 403.26957333
• SMILES: n1nc(cn1CC1CN(C(=O)NC2CCCCC2)CCC1)CN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)Cc1nnn(c1)CC1CCCN(C1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C20H33N7O2/c28-19-15-25(10-8-21-19)13-18-14-27(24-23-18)12-16-5-4-9-26(11-16)20(29)22-17-6-2-1-3-7-17/h14,16-17H,1-13,15H2,(H,21,28)(H,22,29)
• InChIKey: DOGVKAZYCAKXMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-({4-[(3-oxopiperazin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidine-1-carboxamide
• IUPAC传统名: N-cyclohexyl-3-({4-[(3-oxopiperazin-1-yl)methyl]-1,2,3-triazol-1-yl}methyl)piperidine-1-carboxamide
• 别名: N-cyclohexyl-3-({4-[(3-oxopiperazin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.596082
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.18219276
• LogD (pH = 7.4): 0.21116678
• Log P: 0.2115495
• 摩尔折射率: 121.2025 cm^3
• 极化性: 42.33923 Å^3
• 极化表面积: 95.39 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: 5
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.97
• 极化表面积: 95.39 Å^2
• 可自由旋转的化学键: 5