1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}-4-phenoxybutan-1-one

• ChemBase编号: 665437
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)CCCOc2ccccc2)CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)CCCOc1ccccc1
• InChI: InChI=1S/C21H32N2O3/c1-18(22-13-16-25-17-14-22)19-9-11-23(12-10-19)21(24)8-5-15-26-20-6-3-2-4-7-20/h2-4,6-7,18-19H,5,8-17H2,1H3
• InChIKey: MCCHONGXZPZTJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}-4-phenoxybutan-1-one
• IUPAC传统名: 1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}-4-phenoxybutan-1-one
• 别名: 4-{1-[1-(4-phenoxybutanoyl)-4-piperidinyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4474049
• LogD (pH = 7.4): 1.326005
• Log P: 2.1451228
• 摩尔折射率: 103.4382 cm^3
• 极化性: 40.597897 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: 2.54
• LOG S: -4.0
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7