N-[4-(4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide

• ChemBase编号: 492202
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: N1(c2ccc(NC(=O)COc3ccccc3)cc2)CCC(NC[C@@H]2Oc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NC[C@H]1CCc2c(O1)cccc2)COc1ccccc1
• InChI: InChI=1S/C29H33N3O3/c33-29(21-34-26-7-2-1-3-8-26)31-24-11-13-25(14-12-24)32-18-16-23(17-19-32)30-20-27-15-10-22-6-4-5-9-28(22)35-27/h1-9,11-14,23,27,30H,10,15-21H2,(H,31,33)/t27-/m1/s1
• InChIKey: TYZGFPGVUHRGIA-HHHXNRCGSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide
• IUPAC传统名: N-[4-(4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide
• 别名: N-[4-(4-{[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]amino}-1-piperidinyl)phenyl]-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.789556
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4598447
• LogD (pH = 7.4): 2.3571415
• Log P: 4.667936
• 摩尔折射率: 139.6011 cm^3
• 极化性: 53.463814 Å^3
• 极化表面积: 62.83 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: 4
• 质子供体: 2
• Log P: 4.73
• LOG S: -6.74
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8