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

• ChemBase编号: 856371
• 分子式: C18H32N4O3S
• 平均质量: 384.53668
• 单一同位素质量: 384.2195119
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(C1CCN(CC1)C)C)CCOC
• Canonical SMILES: COCCn1c(CN(C2CCN(CC2)C)C)cnc1S(=O)(=O)CC1CC1
• InChI: InChI=1S/C18H32N4O3S/c1-20-8-6-16(7-9-20)21(2)13-17-12-19-18(22(17)10-11-25-3)26(23,24)14-15-4-5-15/h12,15-16H,4-11,13-14H2,1-3H3
• InChIKey: QJKLDYAPCOOQDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N,1-dimethylpiperidin-4-amine
• IUPAC传统名: N-{[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}-N,1-dimethylpiperidin-4-amine
• 别名: N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-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): -2.0520976
• LogD (pH = 7.4): -0.20573153
• Log P: 0.3770054
• 摩尔折射率: 104.1602 cm^3
• 极化性: 41.14462 Å^3
• 极化表面积: 67.67 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: 7
• 质子供体: 0
• Log P: 0.23
• LOG S: 0.67
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8