4-{4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanoyl}piperazin-2-one

• ChemBase编号: 817910
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c1(n(nnn1)CCCC(=O)N1CC(=O)NCC1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C1NCCN(C1)C(=O)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H25N7O2/c27-18-14-25(11-8-20-18)19(28)6-3-9-26-17(21-22-23-26)13-24-10-7-15-4-1-2-5-16(15)12-24/h1-2,4-5H,3,6-14H2,(H,20,27)
• InChIKey: FVYAQRJIINGXRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanoyl}piperazin-2-one
• IUPAC传统名: 4-{4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanoyl}piperazin-2-one
• 别名: 4-{4-[5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-1H-tetrazol-1-yl]butanoyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.519102
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.955268
• LogD (pH = 7.4): -0.63099533
• Log P: -0.5011049
• 摩尔折射率: 117.3156 cm^3
• 极化性: 39.53006 Å^3
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.62
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 6