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

• ChemBase编号: 840222
• 分子式: C19H31N3O4S
• 平均质量: 397.53214
• 单一同位素质量: 397.20352749
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCC(CC1)OC)CC1OCCC1
• Canonical SMILES: COC1CCN(CC1)Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C19H31N3O4S/c1-25-17-6-8-21(9-7-17)12-16-11-20-19(27(23,24)14-15-4-5-15)22(16)13-18-3-2-10-26-18/h11,15,17-18H,2-10,12-14H2,1H3
• InChIKey: ZGFOYNQWZZNABI-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-methoxypiperidine
• IUPAC传统名: 1-{[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}-4-methoxypiperidine
• 别名: 1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-4-methoxypiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4996522
• LogD (pH = 7.4): 0.7720899
• Log P: 0.77694994
• 摩尔折射率: 104.3958 cm^3
• 极化性: 41.447887 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.48
• LOG S: -0.61
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7