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

• ChemBase编号: 699905
• 分子式: C23H37N3O
• 平均质量: 371.55938
• 单一同位素质量: 371.29366282
• SMILES: N1(C(C2CCN(Cc3cc(CN4CCOCC4)ccc3)CC2)C)CCCC1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)Cc1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C23H37N3O/c1-20(26-9-2-3-10-26)23-7-11-24(12-8-23)18-21-5-4-6-22(17-21)19-25-13-15-27-16-14-25/h4-6,17,20,23H,2-3,7-16,18-19H2,1H3
• InChIKey: QETQHUMIYRFDFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)phenyl]methyl}morpholine
• IUPAC传统名: 4-{[3-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)phenyl]methyl}morpholine
• 别名: 4-[3-({4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}methyl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.659244
• LogD (pH = 7.4): -1.530556
• Log P: 2.9473183
• 摩尔折射率: 114.4468 cm^3
• 极化性: 44.751263 Å^3
• 极化表面积: 18.95 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: 2.36
• LOG S: -2.92
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6