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

• ChemBase编号: 395795
• 分子式: C30H38N4O2
• 平均质量: 486.64832
• 单一同位素质量: 486.29947648
• SMILES: C(=O)(N1CC(COc2cc(CN3CCC(Cc4ccccc4)CC3)ccc2)CCC1)Cn1nccc1
• Canonical SMILES: O=C(N1CCCC(C1)COc1cccc(c1)CN1CCC(CC1)Cc1ccccc1)Cn1cccn1
• InChI: InChI=1S/C30H38N4O2/c35-30(23-34-16-6-14-31-34)33-15-5-10-28(22-33)24-36-29-11-4-9-27(20-29)21-32-17-12-26(13-18-32)19-25-7-2-1-3-8-25/h1-4,6-9,11,14,16,20,26,28H,5,10,12-13,15,17-19,21-24H2
• InChIKey: JGAPXUJWASEZHA-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-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-{3-[(4-benzylpiperidin-1-yl)methyl]phenoxymethyl}piperidin-1-yl)-2-(pyrazol-1-yl)ethanone
• 别名: 3-({3-[(4-benzyl-1-piperidinyl)methyl]phenoxy}methyl)-1-(1H-pyrazol-1-ylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.17813
• LogD (pH = 7.4): 2.8116126
• Log P: 4.331022
• 摩尔折射率: 155.2943 cm^3
• 极化性: 55.83517 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: 5.16
• LOG S: -5.68
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9