N-{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}-N,1-dimethylpiperidin-4-amine

• ChemBase编号: 457746
• 分子式: C20H34N4O3S
• 平均质量: 410.57396
• 单一同位素质量: 410.23516197
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(C1CCN(CC1)C)C)CC1OCCC1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)C
• InChI: InChI=1S/C20H34N4O3S/c1-22-9-7-17(8-10-22)23(2)13-18-12-21-20(28(25,26)15-16-5-6-16)24(18)14-19-4-3-11-27-19/h12,16-17,19H,3-11,13-15H2,1-2H3
• InChIKey: WFHGOISMBAXIQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5863324
• LogD (pH = 7.4): 0.25992683
• Log P: 0.84256995
• 摩尔折射率: 111.3714 cm^3
• 极化性: 44.09682 Å^3
• 极化表面积: 67.67 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: 0.85
• LOG S: 0.17
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8