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

• ChemBase编号: 424403
• 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)N1C(c2cc(OC)ccc2)CCCC1)CN1CCOCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H30N6O3/c1-29-18-6-4-5-17(15-18)19-7-2-3-9-26(19)21(28)8-10-27-20(22-23-24-27)16-25-11-13-30-14-12-25/h4-6,15,19H,2-3,7-14,16H2,1H3
• InChIKey: SPKSANJEWPUVTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxyphenyl)piperidin-1-yl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propan-1-one
• IUPAC传统名: 1-[2-(3-methoxyphenyl)piperidin-1-yl]-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propan-1-one
• 别名: 4-[(1-{3-[2-(3-methoxyphenyl)-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): 0.92947227
• LogD (pH = 7.4): 0.98042524
• Log P: 0.9811151
• 摩尔折射率: 125.7664 cm^3
• 极化性: 43.441666 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: 1.16
• LOG S: -1.18
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 6