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

• ChemBase编号: 716110
• 分子式: C26H36N2O3
• 平均质量: 424.57564
• 单一同位素质量: 424.27259302
• SMILES: N1(Cc2c(OC)cccc2)CCC(CN(Cc2cc(C(=O)C)ccc2)CCOC)CC1
• Canonical SMILES: COCCN(Cc1cccc(c1)C(=O)C)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C26H36N2O3/c1-21(29)24-9-6-7-23(17-24)19-28(15-16-30-2)18-22-11-13-27(14-12-22)20-25-8-4-5-10-26(25)31-3/h4-10,17,22H,11-16,18-20H2,1-3H3
• InChIKey: IXNMXRNWIWESFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amino]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amino]methyl}phenyl)ethanone
• 别名: 1-(3-{[{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}(2-methoxyethyl)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): -2.0842223
• LogD (pH = 7.4): 1.3338401
• Log P: 3.4795234
• 摩尔折射率: 127.3919 cm^3
• 极化性: 49.460472 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.9
• LOG S: -2.05
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9