3-(3-methoxyphenyl)-1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 859816
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)CCc2cc(OC)ccc2)C(CCN2CCOCC2)CCCC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C21H32N2O3/c1-25-20-7-4-5-18(17-20)8-9-21(24)23-11-3-2-6-19(23)10-12-22-13-15-26-16-14-22/h4-5,7,17,19H,2-3,6,8-16H2,1H3
• InChIKey: QIYIHGNEJIKDAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.69242424
• LogD (pH = 7.4): 2.1284137
• Log P: 2.308538
• 摩尔折射率: 103.8166 cm^3
• 极化性: 40.59527 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.02
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7