1-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-phenylpiperidine

• ChemBase编号: 583107
• 分子式: C22H31N3O3S
• 平均质量: 417.56484
• 单一同位素质量: 417.20861287
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CC(c2ccccc2)CCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C22H31N3O3S/c1-28-13-12-25-21(14-23-22(25)29(26,27)17-18-9-10-18)16-24-11-5-8-20(15-24)19-6-3-2-4-7-19/h2-4,6-7,14,18,20H,5,8-13,15-17H2,1H3
• InChIKey: UQQWWNSZYGJNEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-phenylpiperidine
• IUPAC传统名: 1-{[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}-3-phenylpiperidine
• 别名: 1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-phenylpiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.835095
• LogD (pH = 7.4): 2.6660533
• Log P: 2.6993423
• 摩尔折射率: 115.4177 cm^3
• 极化性: 45.435238 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.09
• LOG S: -2.74
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8