1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 782897
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1nn(cn1)CCC(=O)N1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1)CCn1cnnn1
• InChI: InChI=1S/C19H27N7O/c27-19(8-10-26-16-20-21-22-26)25-9-4-7-18(15-25)24-13-11-23(12-14-24)17-5-2-1-3-6-17/h1-3,5-6,16,18H,4,7-15H2
• InChIKey: VGBVUVZMUUQVMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 1-phenyl-4-{1-[3-(1H-tetrazol-1-yl)propanoyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3085978
• LogD (pH = 7.4): 0.41282332
• Log P: 0.93056613
• 摩尔折射率: 117.7131 cm^3
• 极化性: 39.51537 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.22
• LOG S: -1.4
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5