1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 500316
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: n1nn(cn1)CCC(=O)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1C)CCn1cnnn1
• InChI: InChI=1S/C20H29N7O/c1-17-5-2-3-7-19(17)25-13-11-24(12-14-25)18-6-4-9-26(15-18)20(28)8-10-27-16-21-22-23-27/h2-3,5,7,16,18H,4,6,8-15H2,1H3
• InChIKey: UHSCDMSMAIVVKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 1-(2-methylphenyl)-4-{1-[3-(1H-tetrazol-1-yl)propanoyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7525802
• LogD (pH = 7.4): 0.9571953
• Log P: 1.4439875
• 摩尔折射率: 122.7543 cm^3
• 极化性: 41.277508 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.05
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5