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

• ChemBase编号: 445547
• 分子式: C21H30N6O3
• 平均质量: 414.5013
• 单一同位素质量: 414.23793885
• SMILES: c1(n(nnn1)CCC(=O)N1CCC(Oc2c(C)cccc2)CC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccccc1C)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H30N6O3/c1-17-4-2-3-5-19(17)30-18-6-9-26(10-7-18)21(28)8-11-27-20(22-23-24-27)16-25-12-14-29-15-13-25/h2-5,18H,6-16H2,1H3
• InChIKey: GXXIPNGUPDKPHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methylphenoxy)piperidin-1-yl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propan-1-one
• IUPAC传统名: 1-[4-(2-methylphenoxy)piperidin-1-yl]-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propan-1-one
• 别名: 4-[(1-{3-[4-(2-methylphenoxy)-1-piperidinyl]-3-oxopropyl}-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): 0.61816984
• LogD (pH = 7.4): 0.66912276
• Log P: 0.6698126
• 摩尔折射率: 125.9038 cm^3
• 极化性: 43.37234 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.92
• LOG S: -1.41
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 7