{4-[(1-{[3-(morpholin-4-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol

• ChemBase编号: 404275
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(Cc2cc(N3CCOCC3)ccc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)Cc1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C23H30N2O2/c26-18-20-6-4-19(5-7-20)14-22-8-9-24(17-22)16-21-2-1-3-23(15-21)25-10-12-27-13-11-25/h1-7,15,22,26H,8-14,16-18H2
• InChIKey: LCXVOKRHPFCPCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(1-{[3-(morpholin-4-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• IUPAC传统名: {4-[(1-{[3-(morpholin-4-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• 别名: (4-{[1-(3-morpholin-4-ylbenzyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.051081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.03978524
• LogD (pH = 7.4): 1.0897897
• Log P: 3.3859792
• 摩尔折射率: 111.6283 cm^3
• 极化性: 42.629883 Å^3
• 极化表面积: 35.94 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: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.73
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6