1-{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}-4-methylpiperidine

• ChemBase编号: 682619
• 分子式: C19H31N3O3S
• 平均质量: 381.53274
• 单一同位素质量: 381.20861287
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCC(CC1)C)CC1OCCC1
• Canonical SMILES: CC1CCN(CC1)Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C19H31N3O3S/c1-15-6-8-21(9-7-15)12-17-11-20-19(26(23,24)14-16-4-5-16)22(17)13-18-3-2-10-25-18/h11,15-16,18H,2-10,12-14H2,1H3
• InChIKey: QQZJXHQWYMVTAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}-4-methylpiperidine
• IUPAC传统名: 1-{[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}-4-methylpiperidine
• 别名: 1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-4-methylpiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5432333
• LogD (pH = 7.4): 1.9446453
• Log P: 1.9531491
• 摩尔折射率: 102.6109 cm^3
• 极化性: 40.73076 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.51
• LOG S: -1.67
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7