1-(2-{4-[(4-benzylpiperidin-1-yl)methyl]phenoxy}ethyl)-4-(1,2,5-thiadiazole-3-carbonyl)piperazine

• ChemBase编号: 725193
• 分子式: C28H35N5O2S
• 平均质量: 505.6748
• 单一同位素质量: 505.25114639
• SMILES: c1(C(=O)N2CCN(CC2)CCOc2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)nsnc1
• Canonical SMILES: O=C(c1nsnc1)N1CCN(CC1)CCOc1ccc(cc1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C28H35N5O2S/c34-28(27-21-29-36-30-27)33-16-14-31(15-17-33)18-19-35-26-8-6-25(7-9-26)22-32-12-10-24(11-13-32)20-23-4-2-1-3-5-23/h1-9,21,24H,10-20,22H2
• InChIKey: OFCWCNKOBRIWHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(4-benzylpiperidin-1-yl)methyl]phenoxy}ethyl)-4-(1,2,5-thiadiazole-3-carbonyl)piperazine
• IUPAC传统名: 1-(2-{4-[(4-benzylpiperidin-1-yl)methyl]phenoxy}ethyl)-4-(1,2,5-thiadiazole-3-carbonyl)piperazine
• 别名: 1-(2-{4-[(4-benzyl-1-piperidinyl)methyl]phenoxy}ethyl)-4-(1,2,5-thiadiazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.18072172
• LogD (pH = 7.4): 2.6001706
• Log P: 4.187864
• 摩尔折射率: 145.8656 cm^3
• 极化性: 55.437656 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.34
• LOG S: -3.88
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9