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

• ChemBase编号: 748654
• 分子式: C19H26N6O3S
• 平均质量: 418.51314
• 单一同位素质量: 418.17870972
• SMILES: c1(n(nnn1)CCC(=O)N1CC(C(=O)c2sccc2)CCC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccs1)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H26N6O3S/c26-18(24-6-1-3-15(13-24)19(27)16-4-2-12-29-16)5-7-25-17(20-21-22-25)14-23-8-10-28-11-9-23/h2,4,12,15H,1,3,5-11,13-14H2
• InChIKey: WRBYYMYTKFUCJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.252598
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.34867576
• LogD (pH = 7.4): 0.3996287
• Log P: 0.40031856
• 摩尔折射率: 121.8133 cm^3
• 极化性: 41.561703 Å^3
• 极化表面积: 93.45 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: 8
• 质子供体: 0
• Log P: 0.8
• LOG S: -0.42
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 7