4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}butan-1-one

• ChemBase编号: 331759
• 分子式: C22H33N7O2
• 平均质量: 427.54312
• 单一同位素质量: 427.26957333
• SMILES: c1(n(nnn1)CCCC(=O)N1C(CCc2ncccc2)CCCC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccn1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C22H33N7O2/c30-22(28-12-4-2-7-20(28)10-9-19-6-1-3-11-23-19)8-5-13-29-21(24-25-26-29)18-27-14-16-31-17-15-27/h1,3,6,11,20H,2,4-5,7-10,12-18H2
• InChIKey: WGTBJKVZSAXANL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.7213128
• LogD (pH = 7.4): 0.8156468
• Log P: 0.81692094
• 摩尔折射率: 130.8335 cm^3
• 极化性: 45.541203 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: 0.78
• LOG S: -2.78
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 9