1-[4-(3-chlorophenoxy)piperidin-1-yl]-2-(1-propylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 502203
• 分子式: C21H31ClN2O2
• 平均质量: 378.93604
• 单一同位素质量: 378.20740592
• SMILES: N1(C(=O)CC2CCN(CC2)CCC)CCC(Oc2cc(Cl)ccc2)CC1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CCC(CC1)Oc1cccc(c1)Cl
• InChI: InChI=1S/C21H31ClN2O2/c1-2-10-23-11-6-17(7-12-23)15-21(25)24-13-8-19(9-14-24)26-20-5-3-4-18(22)16-20/h3-5,16-17,19H,2,6-15H2,1H3
• InChIKey: ZOBXFCPWAOLDET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-chlorophenoxy)piperidin-1-yl]-2-(1-propylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(3-chlorophenoxy)piperidin-1-yl]-2-(1-propylpiperidin-4-yl)ethanone
• 别名: 4-(3-chlorophenoxy)-1-[(1-propylpiperidin-4-yl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.11265246
• LogD (pH = 7.4): 1.2854416
• Log P: 3.2278774
• 摩尔折射率: 106.6223 cm^3
• 极化性: 41.7707 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.79
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6