3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[2-(2-phenylethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 580793
• 分子式: C22H32N6O2
• 平均质量: 412.52848
• 单一同位素质量: 412.25867429
• SMILES: c1(n(nnn1)CCC(=O)N1C(CCc2ccccc2)CCCC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccc1)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C22H32N6O2/c29-22(11-13-28-21(23-24-25-28)18-26-14-16-30-17-15-26)27-12-5-4-8-20(27)10-9-19-6-2-1-3-7-19/h1-3,6-7,20H,4-5,8-18H2
• InChIKey: SZJWSMFXGJCPER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[2-(2-phenylethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[2-(2-phenylethyl)piperidin-1-yl]propan-1-one
• 别名: 4-[(1-{3-oxo-3-[2-(2-phenylethyl)-1-piperidinyl]propyl}-1H-tetrazol-5-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8203733
• LogD (pH = 7.4): 1.8713263
• Log P: 1.8720162
• 摩尔折射率: 128.6592 cm^3
• 极化性: 44.586586 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.31
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8