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

• ChemBase编号: 578414
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(C1Cc2c(OC1)c(OC)ccc2)NC1CCN(Cc2ccncc2)CC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H27N3O3/c1-27-20-4-2-3-17-13-18(15-28-21(17)20)22(26)24-19-7-11-25(12-8-19)14-16-5-9-23-10-6-16/h2-6,9-10,18-19H,7-8,11-15H2,1H3,(H,24,26)
• InChIKey: ZYVTWJBIMUOYIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-[1-(4-pyridinylmethyl)-4-piperidinyl]-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.170726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0381181
• LogD (pH = 7.4): 0.7316993
• Log P: 1.4713527
• 摩尔折射率: 107.6066 cm^3
• 极化性: 41.90655 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.78
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5