3-(1-{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)propan-1-ol

• ChemBase编号: 327574
• 分子式: C22H39N3O4S
• 平均质量: 441.62776
• 单一同位素质量: 441.26612774
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN1CC(CCC1)CCCO)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN1CCCC(C1)CCCO
• InChI: InChI=1S/C22H39N3O4S/c1-29-15-13-25-20(18-24-12-6-8-19(17-24)9-7-14-26)16-23-22(25)30(27,28)21-10-4-2-3-5-11-21/h16,19,21,26H,2-15,17-18H2,1H3
• InChIKey: JVABQSBUOZPIEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)propan-1-ol
• IUPAC传统名: 3-(1-{[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}piperidin-3-yl)propan-1-ol
• 别名: 3-(1-{[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)-1-propanol

理论计算性质

JChem

• Acid pKa: 16.785685
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9920679
• LogD (pH = 7.4): 2.615337
• Log P: 2.6334481
• 摩尔折射率: 120.0436 cm^3
• 极化性: 47.60419 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.74
• LOG S: -2.58
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 9