1-{1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}-2-phenylethan-1-one

• ChemBase编号: 485044
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: c1(n(cnc1)C1CCCC1)CN1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cncn1C1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C22H29N3O/c26-22(13-18-7-2-1-3-8-18)19-9-6-12-24(15-19)16-21-14-23-17-25(21)20-10-4-5-11-20/h1-3,7-8,14,17,19-20H,4-6,9-13,15-16H2
• InChIKey: AYRLDMBIXPEAPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}-2-phenylethan-1-one
• IUPAC传统名: 1-{1-[(3-cyclopentylimidazol-4-yl)methyl]piperidin-3-yl}-2-phenylethanone
• 别名: 1-{1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-3-piperidinyl}-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.401741
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7977006
• LogD (pH = 7.4): 3.3000224
• Log P: 3.687535
• 摩尔折射率: 105.2438 cm^3
• 极化性: 40.746037 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.05
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6