1-(3-benzoylpiperidin-1-yl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}ethan-1-one

• ChemBase编号: 493629
• 分子式: C22H30N6O2
• 平均质量: 410.5126
• 单一同位素质量: 410.24302423
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C22H30N6O2/c1-17-9-12-26(13-10-17)15-20-23-24-25-28(20)16-21(29)27-11-5-8-19(14-27)22(30)18-6-3-2-4-7-18/h2-4,6-7,17,19H,5,8-16H2,1H3
• InChIKey: BPTWJDCBLLPBTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-benzoylpiperidin-1-yl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}ethan-1-one
• IUPAC传统名: 1-(3-benzoylpiperidin-1-yl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}ethanone
• 别名: [1-({5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetyl)-3-piperidinyl](phenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.393805
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1947691
• LogD (pH = 7.4): 1.5977547
• Log P: 1.6063101
• 摩尔折射率: 127.8401 cm^3
• 极化性: 43.950092 Å^3
• 极化表面积: 84.22 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: 7
• 质子供体: 0
• Log P: 2.75
• LOG S: -1.97
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6