2-(diethylamino)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 408546
• 分子式: C25H41N3O2
• 平均质量: 415.61194
• 单一同位素质量: 415.31987757
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1)CN(CC)CC
• Canonical SMILES: CCN(CC(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C)CC
• InChI: InChI=1S/C25H41N3O2/c1-4-26(5-2)20-25(29)28(19-24-11-8-16-30-24)17-22-12-14-27(15-13-22)18-23-10-7-6-9-21(23)3/h6-7,9-10,22,24H,4-5,8,11-20H2,1-3H3
• InChIKey: HPDBLLPZLCALRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(diethylamino)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N~2~,N~2~-diethyl-N~1~-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N~1~-(tetrahydro-2-furanylmethyl)glycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6375117
• LogD (pH = 7.4): 0.61532086
• Log P: 3.1660686
• 摩尔折射率: 125.3631 cm^3
• 极化性: 48.74815 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 4.7
• LOG S: -1.91
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7