4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}benzamide

• ChemBase编号: 642921
• 分子式: C20H26N6O3S
• 平均质量: 430.52384
• 单一同位素质量: 430.17870972
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NCCSc1nnnn1C
• InChI: InChI=1S/C20H26N6O3S/c1-25-20(22-23-24-25)30-13-10-21-18(27)14-4-6-16(7-5-14)29-17-8-11-26(12-9-17)19(28)15-2-3-15/h4-7,15,17H,2-3,8-13H2,1H3,(H,21,27)
• InChIKey: VFSDZQCLFGWBTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.052769
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1573555
• LogD (pH = 7.4): 1.157356
• Log P: 1.157356
• 摩尔折射率: 127.6188 cm^3
• 极化性: 43.413883 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.35
• LOG S: -5.06
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 8