N-[1-(4-fluorophenyl)piperidin-4-yl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 458734
• 分子式: C20H30FN3O
• 平均质量: 347.4701032
• 单一同位素质量: 347.23729082
• SMILES: N1(c2ccc(cc2)F)CCC(NC(=O)CCC2N(C)CCCC2)CC1
• Canonical SMILES: O=C(NC1CCN(CC1)c1ccc(cc1)F)CCC1CCCCN1C
• InChI: InChI=1S/C20H30FN3O/c1-23-13-3-2-4-18(23)9-10-20(25)22-17-11-14-24(15-12-17)19-7-5-16(21)6-8-19/h5-8,17-18H,2-4,9-15H2,1H3,(H,22,25)
• InChIKey: TYNIWWJIASWJAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)piperidin-4-yl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[1-(4-fluorophenyl)piperidin-4-yl]-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-[1-(4-fluorophenyl)-4-piperidinyl]-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.351831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8721318
• LogD (pH = 7.4): 0.46988797
• Log P: 2.5813217
• 摩尔折射率: 100.2242 cm^3
• 极化性: 38.17933 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.81
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5