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

• ChemBase编号: 771915
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N(C(=O)CC)(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CCC(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H34N2O2/c1-3-22(25)24(17-21-9-6-14-26-21)15-19-10-12-23(13-11-19)16-20-8-5-4-7-18(20)2/h4-5,7-8,19,21H,3,6,9-17H2,1-2H3
• InChIKey: FPUUYIGMKRDAEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.030964265
• LogD (pH = 7.4): 1.4532893
• Log P: 3.26149
• 摩尔折射率: 107.0638 cm^3
• 极化性: 41.690727 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.6
• LOG S: -2.82
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6