7-methoxy-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 659903
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: C(=O)(C1Cc2c(OC1)cc(cc2)OC)NC1CCN(Cc2sccc2)CC1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NC1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C21H26N2O3S/c1-25-18-5-4-15-11-16(14-26-20(15)12-18)21(24)22-17-6-8-23(9-7-17)13-19-3-2-10-27-19/h2-5,10,12,16-17H,6-9,11,13-14H2,1H3,(H,22,24)
• InChIKey: MYFCCQXWDYOZEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 7-methoxy-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 7-methoxy-N-[1-(2-thienylmethyl)piperidin-4-yl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.253819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2765685
• LogD (pH = 7.4): 1.4740248
• Log P: 2.6019065
• 摩尔折射率: 106.6534 cm^3
• 极化性: 41.462803 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.09
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5