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

• ChemBase编号: 822582
• 分子式: C20H29ClN6O
• 平均质量: 404.93686
• 单一同位素质量: 404.20913726
• SMILES: c1(n(nnn1)CCCC(=O)NCCc1cc(Cl)ccc1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C20H29ClN6O/c1-16-8-12-26(13-9-16)15-19-23-24-25-27(19)11-3-6-20(28)22-10-7-17-4-2-5-18(21)14-17/h2,4-5,14,16H,3,6-13,15H2,1H3,(H,22,28)
• InChIKey: XHBARSLCCCEWIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.768823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1063297
• LogD (pH = 7.4): 2.4171977
• Log P: 2.54223
• 摩尔折射率: 124.5252 cm^3
• 极化性: 42.81003 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.44
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 9