5-[1-(cyclohex-3-en-1-ylmethyl)-4-hydroxypiperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 793456
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)CC1CC=CCC1)O)cc2)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)CC1CCC=CC1)NCc1cccnc1
• InChI: InChI=1S/C27H31N3O3/c31-26(29-18-21-7-4-12-28-17-21)25-16-22-15-23(8-9-24(22)33-25)27(32)10-13-30(14-11-27)19-20-5-2-1-3-6-20/h1-2,4,7-9,12,15-17,20,32H,3,5-6,10-11,13-14,18-19H2,(H,29,31)
• InChIKey: YPMYYBNEPVYATH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(cyclohex-3-en-1-ylmethyl)-4-hydroxypiperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-[1-(cyclohex-3-en-1-ylmethyl)-4-hydroxypiperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-[1-(3-cyclohexen-1-ylmethyl)-4-hydroxy-4-piperidinyl]-N-(3-pyridinylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.792787
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9307183
• LogD (pH = 7.4): 0.26301435
• Log P: 2.5690742
• 摩尔折射率: 130.2256 cm^3
• 极化性: 50.629135 Å^3

Provided by Chembridge

• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 2.89
• LOG S: -5.92