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

• ChemBase编号: 570361
• 分子式: C20H28N6O3
• 平均质量: 400.47472
• 单一同位素质量: 400.22228879
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H28N6O3/c1-28-17-6-4-5-16(13-17)18-7-2-3-8-25(18)20(27)15-26-19(21-22-23-26)14-24-9-11-29-12-10-24/h4-6,13,18H,2-3,7-12,14-15H2,1H3
• InChIKey: UMEYTNHQHXJAHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxyphenyl)piperidin-1-yl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-[2-(3-methoxyphenyl)piperidin-1-yl]-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 4-[(1-{2-[2-(3-methoxyphenyl)-1-piperidinyl]-2-oxoethyl}-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): 0.7291539
• LogD (pH = 7.4): 0.7439109
• Log P: 0.74410236
• 摩尔折射率: 121.067 cm^3
• 极化性: 41.60641 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.09
• LOG S: -0.94
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 5