2-phenyl-1-{4-[2-(3-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}phenoxy)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 570161
• 分子式: C34H39N3O2
• 平均质量: 521.69236
• 单一同位素质量: 521.3042275
• SMILES: N1(C(=O)Cc2ccccc2)CCN(CC1)CCOc1cc(CN2CCC3(C=Cc4c3cccc4)CC2)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)CCOc1cccc(c1)CN1CCC2(CC1)C=Cc1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C34H39N3O2/c38-33(26-28-7-2-1-3-8-28)37-21-19-35(20-22-37)23-24-39-31-11-6-9-29(25-31)27-36-17-15-34(16-18-36)14-13-30-10-4-5-12-32(30)34/h1-14,25H,15-24,26-27H2
• InChIKey: POWFOSYCNMXXOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-{4-[2-(3-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}phenoxy)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-phenyl-1-{4-[2-(3-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}phenoxy)ethyl]piperazin-1-yl}ethanone
• 别名: 1'-(3-{2-[4-(phenylacetyl)-1-piperazinyl]ethoxy}benzyl)spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8858259
• LogD (pH = 7.4): 3.7952993
• Log P: 5.0256796
• 摩尔折射率: 159.7425 cm^3
• 极化性: 61.616238 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.9
• LOG S: -5.08
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8