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

• ChemBase编号: 421184
• 分子式: C19H29ClN2O
• 平均质量: 336.89936
• 单一同位素质量: 336.19684124
• SMILES: N1(CCC(CN2CC(c3ccc(cc3)Cl)OCC2)CC1)C(C)C
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H29ClN2O/c1-15(2)22-9-7-16(8-10-22)13-21-11-12-23-19(14-21)17-3-5-18(20)6-4-17/h3-6,15-16,19H,7-14H2,1-2H3
• InChIKey: ASMMIGBIDVQHHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7366192
• LogD (pH = 7.4): 0.95462507
• Log P: 3.6207438
• 摩尔折射率: 97.5867 cm^3
• 极化性: 38.414703 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.99
• LOG S: -4.06
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4