7-[(3-methylphenyl)methyl]-2-(1-methylpiperidin-4-yl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 486194
• 分子式: C22H35N3
• 平均质量: 341.5334
• 单一同位素质量: 341.28309814
• SMILES: N1(CC2(CN(Cc3cc(ccc3)C)CCC2)CC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCC2(C1)CCCN(C2)Cc1cccc(c1)C
• InChI: InChI=1S/C22H35N3/c1-19-5-3-6-20(15-19)16-24-11-4-9-22(17-24)10-14-25(18-22)21-7-12-23(2)13-8-21/h3,5-6,15,21H,4,7-14,16-18H2,1-2H3
• InChIKey: LVPGFQHGXRMEAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methylphenyl)methyl]-2-(1-methylpiperidin-4-yl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(3-methylphenyl)methyl]-2-(1-methylpiperidin-4-yl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(3-methylbenzyl)-2-(1-methyl-4-piperidinyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.411978
• LogD (pH = 7.4): -1.0468869
• Log P: 3.0026524
• 摩尔折射率: 107.8746 cm^3
• 极化性: 42.174133 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.51
• LOG S: -1.65
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3