4-{1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-4-yl}thiomorpholine

• ChemBase编号: 821606
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N2CCC(N3CCSCC3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C18H24N6OS/c25-18(16-3-1-15(2-4-16)13-24-14-19-20-21-24)23-7-5-17(6-8-23)22-9-11-26-12-10-22/h1-4,14,17H,5-13H2
• InChIKey: BRQVJQXGLRAHMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-4-yl}thiomorpholine
• IUPAC传统名: 4-{1-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-4-yl}thiomorpholine
• 别名: 4-{1-[4-(1H-tetrazol-1-ylmethyl)benzoyl]piperidin-4-yl}thiomorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1858606
• LogD (pH = 7.4): -0.45318326
• Log P: 0.76314217
• 摩尔折射率: 117.8302 cm^3
• 极化性: 39.296967 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.35
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4