2-(4-chlorophenyl)-4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}morpholine

• ChemBase编号: 793916
• 分子式: C19H29ClN2O2
• 平均质量: 352.89876
• 单一同位素质量: 352.19175586
• SMILES: N1(CC(c2ccc(cc2)Cl)OCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H29ClN2O2/c1-23-12-10-21-8-6-16(7-9-21)14-22-11-13-24-19(15-22)17-2-4-18(20)5-3-17/h2-5,16,19H,6-15H2,1H3
• InChIKey: WAVDYMKYZBBCGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}morpholine
• IUPAC传统名: 2-(4-chlorophenyl)-4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}morpholine
• 别名: 2-(4-chlorophenyl)-4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3970733
• LogD (pH = 7.4): 0.7592615
• Log P: 2.8003852
• 摩尔折射率: 99.4628 cm^3
• 极化性: 39.103085 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.21
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6