1-[(5-chlorothiophen-2-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

• ChemBase编号: 820781
• 分子式: C22H22ClN3O2S
• 平均质量: 427.94698
• 单一同位素质量: 427.11212564
• SMILES: C(=O)(Nc1cnc(Oc2ccccc2)cc1)C1CCN(Cc2sc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(s1)CN1CCC(CC1)C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C22H22ClN3O2S/c23-20-8-7-19(29-20)15-26-12-10-16(11-13-26)22(27)25-17-6-9-21(24-14-17)28-18-4-2-1-3-5-18/h1-9,14,16H,10-13,15H2,(H,25,27)
• InChIKey: WIVFZMJFOINNNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chlorothiophen-2-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[(5-chlorothiophen-2-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• 别名: 1-[(5-chloro-2-thienyl)methyl]-N-(6-phenoxy-3-pyridinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.890343
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7645605
• LogD (pH = 7.4): 4.480211
• Log P: 4.9820495
• 摩尔折射率: 116.5119 cm^3
• 极化性: 44.82108 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.84
• LOG S: -5.63
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6