1-(4-phenylpiperazin-1-yl)-3-{1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl}propan-1-one

• ChemBase编号: 622543
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: N1(C(=O)CCC2CCN(CCn3cnnc3)CC2)CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)CCn1cnnc1
• InChI: InChI=1S/C22H32N6O/c29-22(28-16-14-27(15-17-28)21-4-2-1-3-5-21)7-6-20-8-10-25(11-9-20)12-13-26-18-23-24-19-26/h1-5,18-20H,6-17H2
• InChIKey: YBSZSKXJRBOGPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9767861
• LogD (pH = 7.4): -0.373891
• Log P: 1.2215748
• 摩尔折射率: 117.867 cm^3
• 极化性: 43.97728 Å^3
• 极化表面积: 57.5 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -3.13
• 极化表面积: 57.5 Å^2