1-[3-(pyridine-2-carbonyl)piperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 591309
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccn1)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C19H25N7O2/c27-18(14-26-17(21-22-23-26)13-24-9-3-4-10-24)25-11-5-6-15(12-25)19(28)16-7-1-2-8-20-16/h1-2,7-8,15H,3-6,9-14H2
• InChIKey: CTAGBMPGSYFGHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(pyridine-2-carbonyl)piperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-[3-(pyridine-2-carbonyl)piperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 2-pyridinyl(1-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}-3-piperidinyl)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): -0.33308592
• LogD (pH = 7.4): 0.03544427
• Log P: 0.042900268
• 摩尔折射率: 116.1616 cm^3
• 极化性: 39.408394 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: 0.97
• LOG S: -0.6
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 6