1-cyclobutanecarbonyl-N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]piperidine-4-carboxamide

• ChemBase编号: 647059
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)NC[C@@H]2Oc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C21H28N2O3/c24-20(16-10-12-23(13-11-16)21(25)17-5-3-6-17)22-14-18-9-8-15-4-1-2-7-19(15)26-18/h1-2,4,7,16-18H,3,5-6,8-14H2,(H,22,24)/t18-/m1/s1
• InChIKey: OQFHBTKVTHFQAI-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.615129
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.319546
• LogD (pH = 7.4): 2.3195467
• Log P: 2.3195467
• 摩尔折射率: 99.4933 cm^3
• 极化性: 38.786087 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.76
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4