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

• ChemBase编号: 382248
• 分子式: C20H29N7O2
• 平均质量: 399.48996
• 单一同位素质量: 399.2382732
• SMILES: c1(n(nnn1)CCC(=O)N1CC(N(CC1)C)c1ccccc1)CN1CCOCC1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H29N7O2/c1-24-9-10-26(15-18(24)17-5-3-2-4-6-17)20(28)7-8-27-19(21-22-23-27)16-25-11-13-29-14-12-25/h2-6,18H,7-16H2,1H3
• InChIKey: VXEIRPCWFVTNIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-3-phenylpiperazin-1-yl)-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propan-1-one
• IUPAC传统名: 1-(4-methyl-3-phenylpiperazin-1-yl)-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propan-1-one
• 别名: 4-({1-[3-(4-methyl-3-phenyl-1-piperazinyl)-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): -1.5365705
• LogD (pH = 7.4): -0.046813626
• Log P: 0.1355398
• 摩尔折射率: 123.2113 cm^3
• 极化性: 42.436726 Å^3
• 极化表面积: 79.62 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: 1.01
• LOG S: 0.7
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6