1-{3-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)amino)methyl]phenyl}ethan-1-one

• ChemBase编号: 360810
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: N(Cc1cc(C(=O)C)ccc1)(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cccc(c1)C(=O)C)CC1CCCO1
• InChI: InChI=1S/C23H36N2O3/c1-19(26)22-6-3-5-21(15-22)17-25(18-23-7-4-13-28-23)16-20-8-10-24(11-9-20)12-14-27-2/h3,5-6,15,20,23H,4,7-14,16-18H2,1-2H3
• InChIKey: QVOYSPXYZAWJMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)amino)methyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)amino)methyl]phenyl}ethanone
• 别名: 1-(3-{[{[1-(2-methoxyethyl)-4-piperidinyl]methyl}(tetrahydro-2-furanylmethyl)amino]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.060518
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8593297
• LogD (pH = 7.4): -0.58121294
• Log P: 2.3313105
• 摩尔折射率: 114.5708 cm^3
• 极化性: 44.666023 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -0.99
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9