4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-N-[1-(morpholin-4-ylmethyl)cyclopentyl]benzamide

• ChemBase编号: 783002
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)NC2(CN3CCOCC3)CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1nnnc1C)NC1(CCCC1)CN1CCOCC1
• InChI: InChI=1S/C20H28N6O2/c1-16-22-23-24-26(16)14-17-4-6-18(7-5-17)19(27)21-20(8-2-3-9-20)15-25-10-12-28-13-11-25/h4-7H,2-3,8-15H2,1H3,(H,21,27)
• InChIKey: VFRIHLZGYRJNES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.201147
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.11155456
• LogD (pH = 7.4): 1.2204076
• Log P: 1.3531805
• 摩尔折射率: 119.9594 cm^3
• 极化性: 40.538967 Å^3
• 极化表面积: 85.17 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: 6
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.39
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6