N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 634614
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C22H29N3O2/c1-26-21-6-5-18-12-17(16-27-22(18)13-21)14-24-19-7-10-25(11-8-19)15-20-4-2-3-9-23-20/h2-6,9,13,17,19,24H,7-8,10-12,14-16H2,1H3
• InChIKey: KRXATLCMAOAZEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8084418
• LogD (pH = 7.4): -0.69587606
• Log P: 2.0529888
• 摩尔折射率: 107.0132 cm^3
• 极化性: 42.157604 Å^3
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -1.48
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 6