2-(aminomethyl)-N-[2-(4-fluorophenoxy)pyridin-3-yl]piperidine-1-carboxamide

• ChemBase编号: 685235
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: C(=O)(N1C(CN)CCCC1)Nc1c(Oc2ccc(F)cc2)nccc1
• Canonical SMILES: NCC1CCCCN1C(=O)Nc1cccnc1Oc1ccc(cc1)F
• InChI: InChI=1S/C18H21FN4O2/c19-13-6-8-15(9-7-13)25-17-16(5-3-10-21-17)22-18(24)23-11-2-1-4-14(23)12-20/h3,5-10,14H,1-2,4,11-12,20H2,(H,22,24)
• InChIKey: KHXVKRFOZFJXDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(aminomethyl)-N-[2-(4-fluorophenoxy)pyridin-3-yl]piperidine-1-carboxamide
• IUPAC传统名: 2-(aminomethyl)-N-[2-(4-fluorophenoxy)pyridin-3-yl]piperidine-1-carboxamide
• 别名: 2-(aminomethyl)-N-[2-(4-fluorophenoxy)pyridin-3-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.9801235
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.48626247
• LogD (pH = 7.4): 0.69896823
• Log P: 2.355751
• 摩尔折射率: 93.7669 cm^3
• 极化性: 35.46253 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.33
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4