N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase编号: 622006
• 分子式: C22H32FN7O2
• 平均质量: 445.5335832
• 单一同位素质量: 445.26015152
• SMILES: c1(n(nnn1)CCCC(=O)NCC(N1CCCC1)c1ccc(cc1)F)CN1CCOCC1
• Canonical SMILES: O=C(NCC(c1ccc(cc1)F)N1CCCC1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C22H32FN7O2/c23-19-7-5-18(6-8-19)20(29-9-1-2-10-29)16-24-22(31)4-3-11-30-21(25-26-27-30)17-28-12-14-32-15-13-28/h5-8,20H,1-4,9-17H2,(H,24,31)
• InChIKey: QNAHYDPNPSLUNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanamide
• 别名: N-[2-(4-fluorophenyl)-2-(1-pyrrolidinyl)ethyl]-4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanamide

理论计算性质

JChem

• Acid pKa: 14.881287
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4326165
• LogD (pH = 7.4): 0.35212582
• Log P: 0.9205493
• 摩尔折射率: 132.796 cm^3
• 极化性: 45.81061 Å^3
• 极化表面积: 88.41 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: 1.54
• LOG S: -1.38
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 10