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

• ChemBase编号: 496561
• 分子式: C21H29N7O2
• 平均质量: 411.50066
• 单一同位素质量: 411.2382732
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C21H29N7O2/c1-16-7-11-26(12-8-16)14-19-23-24-25-28(19)15-20(29)27-10-4-5-17(13-27)21(30)18-6-2-3-9-22-18/h2-3,6,9,16-17H,4-5,7-8,10-15H2,1H3
• InChIKey: WEBRPRJWHWKVFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.282602
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.3623482
• LogD (pH = 7.4): 0.76592505
• Log P: 0.77448803
• 摩尔折射率: 125.3112 cm^3
• 极化性: 43.077564 Å^3
• 极化表面积: 97.11 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: 0
• Log P: 2.04
• LOG S: -1.46
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 6