1-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-3-(1-methylpiperidin-4-yl)propan-1-one

• ChemBase编号: 463462
• 分子式: C20H30FN3O
• 平均质量: 347.4701032
• 单一同位素质量: 347.23729082
• SMILES: N1(C(=O)CCC2CCN(CC2)C)CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: CN1CCC(CC1)CCC(=O)N1CCCC(C1)Nc1cccc(c1)F
• InChI: InChI=1S/C20H30FN3O/c1-23-12-9-16(10-13-23)7-8-20(25)24-11-3-6-19(15-24)22-18-5-2-4-17(21)14-18/h2,4-5,14,16,19,22H,3,6-13,15H2,1H3
• InChIKey: DHXNLHZZPSIGFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-3-(1-methylpiperidin-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-3-(1-methylpiperidin-4-yl)propan-1-one
• 别名: N-(3-fluorophenyl)-1-[3-(1-methyl-4-piperidinyl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 19.944386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.95510775
• LogD (pH = 7.4): 0.37837344
• Log P: 2.4196253
• 摩尔折射率: 100.8721 cm^3
• 极化性: 38.18017 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: 2.96
• LOG S: -4.26
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5