4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]butan-1-one

• ChemBase编号: 603598
• 分子式: C23H35N7O2
• 平均质量: 441.5697
• 单一同位素质量: 441.2852234
• SMILES: c1(n(nnn1)CCCC(=O)N1CCC(CC1)OCc1ncccc1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C23H35N7O2/c1-19-7-13-28(14-8-19)17-22-25-26-27-30(22)12-4-6-23(31)29-15-9-21(10-16-29)32-18-20-5-2-3-11-24-20/h2-3,5,11,19,21H,4,6-10,12-18H2,1H3
• InChIKey: OICRJOWABTUAOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-1-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]butan-1-one
• 别名: 2-({[1-(4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanoyl)-4-piperidinyl]oxy}methyl)pyridine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.7458546
• LogD (pH = 7.4): 0.5730501
• Log P: 0.6981856
• 摩尔折射率: 135.6585 cm^3
• 极化性: 47.375507 Å^3
• 极化表面积: 89.27 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: 8
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.87
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 9