3-(3-fluorophenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 576903
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: N1(C(=O)CCc2cc(F)ccc2)CCC(CN2CCOCC2)CC1
• Canonical SMILES: Fc1cccc(c1)CCC(=O)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C19H27FN2O2/c20-18-3-1-2-16(14-18)4-5-19(23)22-8-6-17(7-9-22)15-21-10-12-24-13-11-21/h1-3,14,17H,4-13,15H2
• InChIKey: NJDODLTUWZGXEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.23234467
• LogD (pH = 7.4): 1.5120286
• Log P: 2.1075807
• 摩尔折射率: 93.1422 cm^3
• 极化性: 35.897045 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.54
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5