1-(4-benzylpiperazine-1-carbonyl)-6-[(4-methoxy-3-methylphenyl)methyl]-6-azaspiro[2.5]octane

• ChemBase编号: 420742
• 分子式: C28H37N3O2
• 平均质量: 447.61228
• 单一同位素质量: 447.28857744
• SMILES: C1(C2(C1)CCN(Cc1cc(c(cc1)OC)C)CC2)C(=O)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCC2(CC1)CC2C(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C28H37N3O2/c1-22-18-24(8-9-26(22)33-2)21-29-12-10-28(11-13-29)19-25(28)27(32)31-16-14-30(15-17-31)20-23-6-4-3-5-7-23/h3-9,18,25H,10-17,19-21H2,1-2H3
• InChIKey: UBQISDYGSWTETD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperazine-1-carbonyl)-6-[(4-methoxy-3-methylphenyl)methyl]-6-azaspiro[2.5]octane
• IUPAC传统名: 1-(4-benzylpiperazine-1-carbonyl)-6-[(4-methoxy-3-methylphenyl)methyl]-6-azaspiro[2.5]octane
• 别名: 1-[(4-benzyl-1-piperazinyl)carbonyl]-6-(4-methoxy-3-methylbenzyl)-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8239445
• LogD (pH = 7.4): 2.2708201
• Log P: 3.678846
• 摩尔折射率: 133.9868 cm^3
• 极化性: 52.07795 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.04
• LOG S: -2.63
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5