N-[3-(4-hydroxypiperidin-1-yl)propyl]-4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzamide

• ChemBase编号: 673272
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)NCCCN2CCC(CC2)O)cc1
• Canonical SMILES: OC1CCN(CC1)CCCNC(=O)c1ccc(cc1)Cn1nnnc1C
• InChI: InChI=1S/C18H26N6O2/c1-14-20-21-22-24(14)13-15-3-5-16(6-4-15)18(26)19-9-2-10-23-11-7-17(25)8-12-23/h3-6,17,25H,2,7-13H2,1H3,(H,19,26)
• InChIKey: PKWNWRMLWGPPRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-hydroxypiperidin-1-yl)propyl]-4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzamide
• IUPAC传统名: N-[3-(4-hydroxypiperidin-1-yl)propyl]-4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzamide
• 别名: N-[3-(4-hydroxypiperidin-1-yl)propyl]-4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.797455
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.311535
• LogD (pH = 7.4): -1.589801
• Log P: -0.32877022
• 摩尔折射率: 113.1718 cm^3
• 极化性: 37.51699 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.56
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 7