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

• ChemBase编号: 828284
• 分子式: C18H26N8O2
• 平均质量: 386.45144
• 单一同位素质量: 386.21787211
• SMILES: c1(n(nnn1)CCC(=O)N1CCN(c2ccncc2)CC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccncc1)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H26N8O2/c27-18(25-9-7-24(8-10-25)16-1-4-19-5-2-16)3-6-26-17(20-21-22-26)15-23-11-13-28-14-12-23/h1-2,4-5H,3,6-15H2
• InChIKey: LCWWBQIQFFQSGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[4-(pyridin-4-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[4-(pyridin-4-yl)piperazin-1-yl]propan-1-one
• 别名: 4-({1-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-1H-tetrazol-5-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -2.0098262
• LogD (pH = 7.4): -1.8105646
• Log P: -0.9752526
• 摩尔折射率: 117.2701 cm^3
• 极化性: 39.35319 Å^3
• 极化表面积: 92.51 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: 7
• 质子供体: 0
• Log P: -0.9
• LOG S: -2.56
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6