N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 454447
• 分子式: C22H33N5O3
• 平均质量: 415.52912
• 单一同位素质量: 415.25833994
• SMILES: C(=O)(C(n1ncnc1)C)N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)C(n1cncn1)C)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C22H33N5O3/c1-18(27-17-23-16-24-27)22(28)26(12-13-29-2)14-19-8-10-25(11-9-19)15-20-6-4-5-7-21(20)30-3/h4-7,16-19H,8-15H2,1-3H3
• InChIKey: SSHDAMTXEMLYAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2-(1,2,4-triazol-1-yl)propanamide
• 别名: N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-2-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3849193
• LogD (pH = 7.4): 0.38002077
• Log P: 1.4089766
• 摩尔折射率: 128.718 cm^3
• 极化性: 45.00983 Å^3
• 极化表面积: 72.72 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: 7
• 质子供体: 0
• Log P: 2.39
• LOG S: -1.19
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 8