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

• ChemBase编号: 617490
• 分子式: C18H24N6O3S
• 平均质量: 404.48656
• 单一同位素质量: 404.16305966
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccs1)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H24N6O3S/c25-17(13-24-16(19-20-21-24)12-22-6-8-27-9-7-22)23-5-1-3-14(11-23)18(26)15-4-2-10-28-15/h2,4,10,14H,1,3,5-9,11-13H2
• InChIKey: YBYRXONCWRCWRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethanone
• 别名: (1-{[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]acetyl}-3-piperidinyl)(2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.2518425
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.16028178
• LogD (pH = 7.4): 0.16326761
• Log P: 0.16330582
• 摩尔折射率: 117.1139 cm^3
• 极化性: 39.733356 Å^3
• 极化表面积: 93.45 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: 0.72
• LOG S: -0.06
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 6