1-({1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)-1,4-diazepan-5-one

• ChemBase编号: 378164
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: n1n(cc(n1)CN1CCC(=O)NCC1)C1CCN(CC1)CC1CC=CCC1
• Canonical SMILES: O=C1NCCN(CC1)Cc1nnn(c1)C1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C20H32N6O/c27-20-8-12-25(13-9-21-20)15-18-16-26(23-22-18)19-6-10-24(11-7-19)14-17-4-2-1-3-5-17/h1-2,16-17,19H,3-15H2,(H,21,27)
• InChIKey: DWVFKIWVTSJADQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-({1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)-1,4-diazepan-5-one
• 别名: 1-({1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.025854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5657868
• LogD (pH = 7.4): -1.8051732
• Log P: 0.782471
• 摩尔折射率: 119.1855 cm^3
• 极化性: 41.159634 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 0.7
• LOG S: -2.52
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5