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

• ChemBase编号: 443742
• 分子式: C32H37N3O2S
• 平均质量: 527.72008
• 单一同位素质量: 527.26064844
• SMILES: N1(C(=O)Cc2cscc2)CCN(CC1)CCOc1cc(CN2CCC3(C=Cc4c3cccc4)CC2)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)CCOc1cccc(c1)CN1CCC2(CC1)C=Cc1c2cccc1)Cc1ccsc1
• InChI: InChI=1S/C32H37N3O2S/c36-31(23-27-9-21-38-25-27)35-17-15-33(16-18-35)19-20-37-29-6-3-4-26(22-29)24-34-13-11-32(12-14-34)10-8-28-5-1-2-7-30(28)32/h1-10,21-22,25H,11-20,23-24H2
• InChIKey: KMODHHAKOHIMHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(3-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}phenoxy)ethyl]piperazin-1-yl}-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-{4-[2-(3-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}phenoxy)ethyl]piperazin-1-yl}-2-(thiophen-3-yl)ethanone
• 别名: 1'-(3-{2-[4-(3-thienylacetyl)-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): 0.695038
• LogD (pH = 7.4): 3.5809178
• Log P: 4.806122
• 摩尔折射率: 156.8483 cm^3
• 极化性: 60.2215 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: 5.55
• LOG S: -4.98
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8