methyl 4-[(2-{[4-(pyridin-3-yloxy)phenyl]carbamoyl}piperidin-1-yl)methyl]benzoate

• ChemBase编号: 721937
• 分子式: C26H27N3O4
• 平均质量: 445.51028
• 单一同位素质量: 445.20015636
• SMILES: N1(C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCCC1C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C26H27N3O4/c1-32-26(31)20-9-7-19(8-10-20)18-29-16-3-2-6-24(29)25(30)28-21-11-13-22(14-12-21)33-23-5-4-15-27-17-23/h4-5,7-15,17,24H,2-3,6,16,18H2,1H3,(H,28,30)
• InChIKey: RJGGRSPAEQQDHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(2-{[4-(pyridin-3-yloxy)phenyl]carbamoyl}piperidin-1-yl)methyl]benzoate
• IUPAC传统名: methyl 4-[(2-{[4-(pyridin-3-yloxy)phenyl]carbamoyl}piperidin-1-yl)methyl]benzoate
• 别名: methyl 4-{[2-({[4-(3-pyridinyloxy)phenyl]amino}carbonyl)-1-piperidinyl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 13.690824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5430799
• LogD (pH = 7.4): 4.005201
• Log P: 4.175342
• 摩尔折射率: 126.9591 cm^3
• 极化性: 48.651047 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.69
• LOG S: -4.68
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7