3-[4-(3-fluorophenoxy)piperidine-1-carbonyl]-2-methoxypyridine

• ChemBase编号: 532137
• 分子式: C18H19FN2O3
• 平均质量: 330.3534632
• 单一同位素质量: 330.1379707
• SMILES: C(=O)(c1c(nccc1)OC)N1CCC(Oc2cc(F)ccc2)CC1
• Canonical SMILES: COc1ncccc1C(=O)N1CCC(CC1)Oc1cccc(c1)F
• InChI: InChI=1S/C18H19FN2O3/c1-23-17-16(6-3-9-20-17)18(22)21-10-7-14(8-11-21)24-15-5-2-4-13(19)12-15/h2-6,9,12,14H,7-8,10-11H2,1H3
• InChIKey: QVAJOIVCSGHDLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-fluorophenoxy)piperidine-1-carbonyl]-2-methoxypyridine
• IUPAC传统名: 3-[4-(3-fluorophenoxy)piperidine-1-carbonyl]-2-methoxypyridine
• 别名: 3-{[4-(3-fluorophenoxy)-1-piperidinyl]carbonyl}-2-methoxypyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2852013
• LogD (pH = 7.4): 2.2852645
• Log P: 2.2852652
• 摩尔折射率: 87.7502 cm^3
• 极化性: 33.23877 Å^3
• 极化表面积: 51.66 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: 0
• Log P: 2.52
• LOG S: -3.76
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4