3-acetamido-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 363410
• 分子式: C24H37N3O3
• 平均质量: 415.56888
• 单一同位素质量: 415.28349206
• SMILES: N(C(=O)CCNC(=O)C)(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CC(=O)NCCC(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C24H37N3O3/c1-19-6-3-4-7-22(19)17-26-13-10-21(11-14-26)16-27(18-23-8-5-15-30-23)24(29)9-12-25-20(2)28/h3-4,6-7,21,23H,5,8-18H2,1-2H3,(H,25,28)
• InChIKey: NKIDQORPXWXTMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-acetamido-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: N~3~-acetyl-N~1~-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N~1~-(tetrahydro-2-furanylmethyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.9007845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5997705
• LogD (pH = 7.4): -0.11551701
• Log P: 1.6926837
• 摩尔折射率: 119.9398 cm^3
• 极化性: 46.57468 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -2.37
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9