1-(2-ethylpyrimidine-5-carbonyl)-N-(3-fluorophenyl)piperidin-3-amine

• ChemBase编号: 793964
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: N1(C(=O)c2cnc(nc2)CC)CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCCC(C1)Nc1cccc(c1)F
• InChI: InChI=1S/C18H21FN4O/c1-2-17-20-10-13(11-21-17)18(24)23-8-4-7-16(12-23)22-15-6-3-5-14(19)9-15/h3,5-6,9-11,16,22H,2,4,7-8,12H2,1H3
• InChIKey: NIPDGUGGXXPFLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethylpyrimidine-5-carbonyl)-N-(3-fluorophenyl)piperidin-3-amine
• IUPAC传统名: 1-(2-ethylpyrimidine-5-carbonyl)-N-(3-fluorophenyl)piperidin-3-amine
• 别名: 1-[(2-ethyl-5-pyrimidinyl)carbonyl]-N-(3-fluorophenyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 19.943386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.378307
• LogD (pH = 7.4): 2.386528
• Log P: 2.3866339
• 摩尔折射率: 92.5558 cm^3
• 极化性: 33.875114 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.8
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4