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

• ChemBase编号: 445207
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: N(C(=O)CCOC)(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: COCCC(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C23H36N2O3/c1-19-6-3-4-7-21(19)17-24-12-9-20(10-13-24)16-25(23(26)11-15-27-2)18-22-8-5-14-28-22/h3-4,6-7,20,22H,5,8-18H2,1-2H3
• InChIKey: RUUIWDQWQRQSAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6686089
• LogD (pH = 7.4): 0.8156447
• Log P: 2.6238453
• 摩尔折射率: 113.5897 cm^3
• 极化性: 44.21724 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 3.49
• LOG S: -2.18
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8