1-(3-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenyl)ethan-1-one

• ChemBase编号: 486769
• 分子式: C25H34N2O2
• 平均质量: 394.54966
• 单一同位素质量: 394.26202834
• SMILES: N1(CCc2ccc(cc2)OC)CCC(CN(Cc2cc(C(=O)C)ccc2)C)CC1
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C25H34N2O2/c1-20(28)24-6-4-5-23(17-24)19-26(2)18-22-12-15-27(16-13-22)14-11-21-7-9-25(29-3)10-8-21/h4-10,17,22H,11-16,18-19H2,1-3H3
• InChIKey: KQHKMSIBQOSMOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.060528
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.290259
• LogD (pH = 7.4): 0.8365663
• Log P: 3.81516
• 摩尔折射率: 121.1034 cm^3
• 极化性: 46.870598 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.11
• LOG S: -2.95
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8