(2S)-2-acetamido-N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)propanamide

• ChemBase编号: 694606
• 分子式: C22H35N3O4
• 平均质量: 405.531
• 单一同位素质量: 405.26275662
• SMILES: C(=O)(N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC)[C@@H](NC(=O)C)C
• Canonical SMILES: COCCN(C(=O)[C@@H](NC(=O)C)C)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C22H35N3O4/c1-17(23-18(2)26)22(27)25(13-14-28-3)15-19-9-11-24(12-10-19)16-20-7-5-6-8-21(20)29-4/h5-8,17,19H,9-16H2,1-4H3,(H,23,26)/t17-/m0/s1
• InChIKey: ZAGAWLKVUZQUJT-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)propanamide
• IUPAC传统名: (2S)-2-acetamido-N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)propanamide
• 别名: N~2~-acetyl-N~1~-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N~1~-(2-methoxyethyl)-L-alaninamide

理论计算性质

JChem

• Acid pKa: 13.073831
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9059258
• LogD (pH = 7.4): -0.14117613
• Log P: 0.88777804
• 摩尔折射率: 113.9451 cm^3
• 极化性: 44.37926 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -1.45
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8