2-cyclopentyl-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-phenylethan-1-one

• ChemBase编号: 441581
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: C(=O)(N1CCC(c2n(ccn2)C)CC1)C(c1ccccc1)C1CCCC1
• Canonical SMILES: O=C(C(c1ccccc1)C1CCCC1)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C22H29N3O/c1-24-16-13-23-21(24)19-11-14-25(15-12-19)22(26)20(18-9-5-6-10-18)17-7-3-2-4-8-17/h2-4,7-8,13,16,18-20H,5-6,9-12,14-15H2,1H3
• InChIKey: VWAMSMQTNUWDEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-phenylethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-phenylethanone
• 别名: 1-[cyclopentyl(phenyl)acetyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7534711
• LogD (pH = 7.4): 3.4167285
• Log P: 3.449362
• 摩尔折射率: 104.1935 cm^3
• 极化性: 40.350292 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.68
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4