1-(3-{3-[(4-benzylpiperidin-1-yl)methyl]phenoxymethyl}piperidin-1-yl)-2-(1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 422435
• 分子式: C30H38N4O2
• 平均质量: 486.64832
• 单一同位素质量: 486.29947648
• SMILES: N1(C(=O)Cn2cncc2)CC(COc2cc(CN3CCC(Cc4ccccc4)CC3)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)COc1cccc(c1)CN1CCC(CC1)Cc1ccccc1)Cn1ccnc1
• InChI: InChI=1S/C30H38N4O2/c35-30(22-33-17-13-31-24-33)34-14-5-9-28(21-34)23-36-29-10-4-8-27(19-29)20-32-15-11-26(12-16-32)18-25-6-2-1-3-7-25/h1-4,6-8,10,13,17,19,24,26,28H,5,9,11-12,14-16,18,20-23H2
• InChIKey: UHNUQKFVTRFFPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-[(4-benzylpiperidin-1-yl)methyl]phenoxymethyl}piperidin-1-yl)-2-(1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-{3-[(4-benzylpiperidin-1-yl)methyl]phenoxymethyl}piperidin-1-yl)-2-(imidazol-1-yl)ethanone
• 别名: 3-({3-[(4-benzyl-1-piperidinyl)methyl]phenoxy}methyl)-1-(1H-imidazol-1-ylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.33177814
• LogD (pH = 7.4): 2.429583
• Log P: 4.008368
• 摩尔折射率: 144.2424 cm^3
• 极化性: 55.840965 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 4.7
• LOG S: -5.36
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9