2-(4-{4-[4-(2-methoxyphenoxy)piperidin-1-yl]piperidin-1-yl}phenyl)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 350374
• 分子式: C29H39N3O3
• 平均质量: 477.63826
• 单一同位素质量: 477.29914212
• SMILES: C(=O)(N1CCCC1)Cc1ccc(N2CCC(N3CCC(Oc4c(OC)cccc4)CC3)CC2)cc1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C1CCN(CC1)c1ccc(cc1)CC(=O)N1CCCC1
• InChI: InChI=1S/C29H39N3O3/c1-34-27-6-2-3-7-28(27)35-26-14-20-31(21-15-26)25-12-18-30(19-13-25)24-10-8-23(9-11-24)22-29(33)32-16-4-5-17-32/h2-3,6-11,25-26H,4-5,12-22H2,1H3
• InChIKey: NLGLLAFEXZIWDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[4-(2-methoxyphenoxy)piperidin-1-yl]piperidin-1-yl}phenyl)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{4-[4-(2-methoxyphenoxy)piperidin-1-yl]piperidin-1-yl}phenyl)-1-(pyrrolidin-1-yl)ethanone
• 别名: 4-(2-methoxyphenoxy)-1'-{4-[2-oxo-2-(1-pyrrolidinyl)ethyl]phenyl}-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.025887446
• LogD (pH = 7.4): 1.5670079
• Log P: 3.286591
• 摩尔折射率: 140.8493 cm^3
• 极化性: 54.27376 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.79
• LOG S: -5.2
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6