1-[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-yl]-4-phenylpiperazine

• ChemBase编号: 535345
• 分子式: C23H30N6OS
• 平均质量: 438.5889
• 单一同位素质量: 438.22018061
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C23H30N6OS/c1-26-18-24-25-23(26)31-22-10-9-21(30-22)17-27-11-5-8-20(16-27)29-14-12-28(13-15-29)19-6-3-2-4-7-19/h2-4,6-7,9-10,18,20H,5,8,11-17H2,1H3
• InChIKey: KADIWMMZSIGWCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-yl]-4-phenylpiperazine
• IUPAC传统名: 1-[1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-yl]-4-phenylpiperazine
• 别名: 1-[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-3-piperidinyl]-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.42405835
• LogD (pH = 7.4): 2.2302449
• Log P: 3.304383
• 摩尔折射率: 128.2489 cm^3
• 极化性: 48.29771 Å^3
• 极化表面积: 53.57 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: 6
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.97
• 极化表面积: 53.57 Å^2
• 可自由旋转的化学键: 6