N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 755048
• 分子式: C22H33N5O3
• 平均质量: 415.52912
• 单一同位素质量: 415.25833994
• SMILES: n1cnn(c1)CCC(=O)N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)CCn1cncn1)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C22H33N5O3/c1-29-14-13-26(22(28)9-12-27-18-23-17-24-27)15-19-7-10-25(11-8-19)16-20-5-3-4-6-21(20)30-2/h3-6,17-19H,7-16H2,1-2H3
• InChIKey: SGSLNOHMMKHPPX-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)-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-3-(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): -1.7167224
• LogD (pH = 7.4): 0.048268605
• Log P: 1.077225
• 摩尔折射率: 128.9235 cm^3
• 极化性: 45.01031 Å^3
• 极化表面积: 72.72 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: 7
• 质子供体: 0
• Log P: 2.17
• LOG S: -1.36
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 9