N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide

• ChemBase编号: 627528
• 分子式: C23H32N8O
• 平均质量: 436.55318
• 单一同位素质量: 436.26990768
• SMILES: c1(n(nnn1)CCCC(=O)NC(Cn1cncc1)c1ccccc1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C23H32N8O/c1-19-9-13-29(14-10-19)17-22-26-27-28-31(22)12-5-8-23(32)25-21(16-30-15-11-24-18-30)20-6-3-2-4-7-20/h2-4,6-7,11,15,18-19,21H,5,8-10,12-14,16-17H2,1H3,(H,25,32)
• InChIKey: KKMKMUJYGZYRBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide
• IUPAC传统名: N-[2-(imidazol-1-yl)-1-phenylethyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butanamide
• 别名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanamide

理论计算性质

JChem

• Acid pKa: 13.463361
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.35083398
• LogD (pH = 7.4): 1.424439
• Log P: 1.616218
• 摩尔折射率: 136.5761 cm^3
• 极化性: 47.34175 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.74
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 10