1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-methyl-3-(morpholin-4-yl)propan-1-one

• ChemBase编号: 631697
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(Cl)cc1)C(CN1CCOCC1)C
• Canonical SMILES: CC(C(=O)N1CCC(CC1)Oc1ccc(cc1)Cl)CN1CCOCC1
• InChI: InChI=1S/C19H27ClN2O3/c1-15(14-21-10-12-24-13-11-21)19(23)22-8-6-18(7-9-22)25-17-4-2-16(20)3-5-17/h2-5,15,18H,6-14H2,1H3
• InChIKey: OUCIYDJWZHOYGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-methyl-3-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-methyl-3-(morpholin-4-yl)propan-1-one
• 别名: 4-{3-[4-(4-chlorophenoxy)-1-piperidinyl]-2-methyl-3-oxopropyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18630677
• LogD (pH = 7.4): 1.8012592
• Log P: 2.1263168
• 摩尔折射率: 98.8257 cm^3
• 极化性: 38.78841 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.19
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5