N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 495743
• 分子式: C19H25N9O
• 平均质量: 395.4615
• 单一同位素质量: 395.21820647
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NC1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C19H25N9O/c20-12-15-4-3-7-21-19(15)27-10-5-16(6-11-27)22-18(29)14-28-17(23-24-25-28)13-26-8-1-2-9-26/h3-4,7,16H,1-2,5-6,8-11,13-14H2,(H,22,29)
• InChIKey: KDYHEGUATUKKFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.960928
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.078412
• LogD (pH = 7.4): -0.21752383
• Log P: -0.18140322
• 摩尔折射率: 121.5766 cm^3
• 极化性: 40.48599 Å^3
• 极化表面积: 115.86 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: 1
• Log P: -0.04
• LOG S: -3.62
• 极化表面积: 115.86 Å^2
• 可自由旋转的化学键: 6