1-(4-methyl-3-phenylpiperazin-1-yl)-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 466021
• 分子式: C24H29N7O
• 平均质量: 431.53336
• 单一同位素质量: 431.24335858
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)N1CC(N(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H29N7O/c1-28-13-14-30(16-22(28)20-8-3-2-4-9-20)24(32)18-31-23(25-26-27-31)17-29-12-11-19-7-5-6-10-21(19)15-29/h2-10,22H,11-18H2,1H3
• InChIKey: XLIXRKMVDXXGJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-3-phenylpiperazin-1-yl)-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-(4-methyl-3-phenylpiperazin-1-yl)ethanone
• 别名: 2-({1-[2-(4-methyl-3-phenyl-1-piperazinyl)-2-oxoethyl]-1H-tetrazol-5-yl}methyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.020059174
• LogD (pH = 7.4): 1.7197453
• Log P: 1.8813891
• 摩尔折射率: 137.3596 cm^3
• 极化性: 47.55573 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: 7
• 质子供体: 0
• Log P: 3.08
• LOG S: -1.58
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5