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

• ChemBase编号: 734218
• 分子式: C24H34N2O3S
• 平均质量: 430.60336
• 单一同位素质量: 430.22901396
• SMILES: c1(scc(c1)CN(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC)C(=O)C
• Canonical SMILES: COCCN(Cc1csc(c1)C(=O)C)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C24H34N2O3S/c1-19(27)24-14-21(18-30-24)16-26(12-13-28-2)15-20-8-10-25(11-9-20)17-22-6-4-5-7-23(22)29-3/h4-7,14,18,20H,8-13,15-17H2,1-3H3
• InChIKey: WYRMGCFETFWCNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amino]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amino]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}(2-methoxyethyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.91376
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7103342
• LogD (pH = 7.4): 1.6592126
• Log P: 3.3924048
• 摩尔折射率: 124.2818 cm^3
• 极化性: 48.109158 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: 3.68
• LOG S: -2.18
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9