N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 316464
• 分子式: C24H39N3O4
• 平均质量: 433.58416
• 单一同位素质量: 433.29405674
• SMILES: C(=O)(CCN1OCCCC1)N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)CCN1CCCCO1)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C24H39N3O4/c1-29-18-16-26(24(28)11-15-27-12-5-6-17-31-27)19-21-9-13-25(14-10-21)20-22-7-3-4-8-23(22)30-2/h3-4,7-8,21H,5-6,9-20H2,1-2H3
• InChIKey: PBZFEWBBSRIHIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2226566
• LogD (pH = 7.4): 0.5427095
• Log P: 1.5716708
• 摩尔折射率: 123.2693 cm^3
• 极化性: 48.338863 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.36
• LOG S: -0.8
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 9