1'-{1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]piperidin-4-yl}spiro[indene-1,4'-piperidine]

• ChemBase编号: 737562
• 分子式: C31H40N4O
• 平均质量: 484.6755
• 单一同位素质量: 484.32021192
• SMILES: C(=O)(N1CCN(CC1)CC)c1ccc(N2CCC(N3CCC4(C=Cc5c4cccc5)CC3)CC2)cc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C31H40N4O/c1-2-32-21-23-35(24-22-32)30(36)26-7-9-27(10-8-26)33-17-12-28(13-18-33)34-19-15-31(16-20-34)14-11-25-5-3-4-6-29(25)31/h3-11,14,28H,2,12-13,15-24H2,1H3
• InChIKey: ZAADWBIOIDWDHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]piperidin-4-yl}spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-{1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]piperidin-4-yl}spiro[indene-1,4'-piperidine]
• 别名: 1'-(1-{4-[(4-ethyl-1-piperazinyl)carbonyl]phenyl}-4-piperidinyl)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): -1.18079
• LogD (pH = 7.4): 1.3232689
• Log P: 3.951726
• 摩尔折射率: 151.2245 cm^3
• 极化性: 57.04521 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.99
• LOG S: -5.07
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 3