4-[2-(3-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}phenoxy)ethyl]morpholine

• ChemBase编号: 323885
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(CC(N2CCCCC2)CC1)Cc1cc(OCCN2CCOCC2)ccc1
• Canonical SMILES: C1CCN(CC1)C1CCN(C1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C22H35N3O2/c1-2-8-25(9-3-1)21-7-10-24(19-21)18-20-5-4-6-22(17-20)27-16-13-23-11-14-26-15-12-23/h4-6,17,21H,1-3,7-16,18-19H2
• InChIKey: XQIRYDVVWXXITN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}phenoxy)ethyl]morpholine
• IUPAC传统名: 4-[2-(3-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}phenoxy)ethyl]morpholine
• 别名: 4-(2-{3-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenoxy}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4112542
• LogD (pH = 7.4): 0.029186547
• Log P: 2.374328
• 摩尔折射率: 110.8852 cm^3
• 极化性: 43.562553 Å^3
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.26
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 7