4-benzoyl-1-{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}piperidine

• ChemBase编号: 399013
• 分子式: C22H29N3O4S
• 平均质量: 431.54836
• 单一同位素质量: 431.18787742
• SMILES: c1(n(c(cn1)CN1CCC(C(=O)c2ccccc2)CC1)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: O=C(c1ccccc1)C1CCN(CC1)Cc1cnc(n1CC1CCCO1)S(=O)(=O)C
• InChI: InChI=1S/C22H29N3O4S/c1-30(27,28)22-23-14-19(25(22)16-20-8-5-13-29-20)15-24-11-9-18(10-12-24)21(26)17-6-3-2-4-7-17/h2-4,6-7,14,18,20H,5,8-13,15-16H2,1H3
• InChIKey: MOUNSAVZTVCZQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzoyl-1-{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}piperidine
• IUPAC传统名: 4-benzoyl-1-{[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}piperidine
• 别名: (1-{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-4-piperidinyl)(phenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.506107
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6236748
• LogD (pH = 7.4): 1.709141
• Log P: 1.710347
• 摩尔折射率: 116.2603 cm^3
• 极化性: 45.58197 Å^3
• 极化表面积: 81.5 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: 7
• 质子供体: 0
• Log P: 1.27
• LOG S: -1.28
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 6