2-cyclopentyl-1-{4-[3-({methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 482195
• 分子式: C29H36N4O3
• 平均质量: 488.62114
• 单一同位素质量: 488.27874103
• SMILES: n1c(oc(n1)CN(Cc1cc(OC2CCN(C(=O)CC3CCCC3)CC2)ccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1nnc(o1)c1ccccc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)CC1CCCC1
• InChI: InChI=1S/C29H36N4O3/c1-32(21-27-30-31-29(36-27)24-11-3-2-4-12-24)20-23-10-7-13-26(18-23)35-25-14-16-33(17-15-25)28(34)19-22-8-5-6-9-22/h2-4,7,10-13,18,22,25H,5-6,8-9,14-17,19-21H2,1H3
• InChIKey: FIKICZFCDSBMDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-{4-[3-({methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-{4-[3-({methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}ethanone
• 别名: (3-{[1-(cyclopentylacetyl)-4-piperidinyl]oxy}benzyl)methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2528648
• LogD (pH = 7.4): 3.551336
• Log P: 3.6720564
• 摩尔折射率: 151.9293 cm^3
• 极化性: 54.88506 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 2.42
• LOG S: -5.3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 9