N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2,5-dimethyl-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 647790
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(CC1)CCOC)c1c(ccc(c1)C)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cc(C)ccc1C)CC1CCCO1
• InChI: InChI=1S/C23H36N2O3/c1-18-6-7-19(2)22(15-18)23(26)25(17-21-5-4-13-28-21)16-20-8-10-24(11-9-20)12-14-27-3/h6-7,15,20-21H,4-5,8-14,16-17H2,1-3H3
• InChIKey: AOGLNRNYJNUSFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2,5-dimethyl-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2,5-dimethyl-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-2,5-dimethyl-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.051337115
• LogD (pH = 7.4): 1.7160558
• Log P: 3.1571014
• 摩尔折射率: 114.5795 cm^3
• 极化性: 43.92371 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.04
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7