1-(1-{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}piperidin-3-yl)propan-1-one

• ChemBase编号: 585387
• 分子式: C23H37N3O3S
• 平均质量: 435.62318
• 单一同位素质量: 435.25556306
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CC(C(=O)CC)CCC1)CC1CCCCC1
• Canonical SMILES: CCC(=O)C1CCCN(C1)Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C23H37N3O3S/c1-2-22(27)20-9-6-12-25(15-20)16-21-13-24-23(30(28,29)17-19-10-11-19)26(21)14-18-7-4-3-5-8-18/h13,18-20H,2-12,14-17H2,1H3
• InChIKey: XFWUMGRBHDSPKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}piperidin-3-yl)propan-1-one
• IUPAC传统名: 1-(1-{[3-(cyclohexylmethyl)-2-cyclopropylmethanesulfonylimidazol-4-yl]methyl}piperidin-3-yl)propan-1-one
• 别名: 1-[1-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-3-piperidinyl]-1-propanone

理论计算性质

JChem

• Acid pKa: 19.116575
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.591928
• LogD (pH = 7.4): 3.7678626
• Log P: 3.7706375
• 摩尔折射率: 119.8165 cm^3
• 极化性: 47.466595 Å^3
• 极化表面积: 72.27 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: 4.27
• LOG S: -2.74
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 8