N-[(8-methoxy-2H-chromen-3-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-3-amine

• ChemBase编号: 444777
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: O1c2c(C=C(C1)CNC1CN(Cc3ncccc3)CCC1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(=C2)CNC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C22H27N3O2/c1-26-21-9-4-6-18-12-17(16-27-22(18)21)13-24-20-8-5-11-25(15-20)14-19-7-2-3-10-23-19/h2-4,6-7,9-10,12,20,24H,5,8,11,13-16H2,1H3
• InChIKey: BHFHXLAAMQURLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-2H-chromen-3-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-[(8-methoxy-2H-chromen-3-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-3-amine
• 别名: N-[(8-methoxy-2H-chromen-3-yl)methyl]-1-(2-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.80959445
• LogD (pH = 7.4): 0.80944455
• Log P: 2.3798165
• 摩尔折射率: 107.5102 cm^3
• 极化性: 42.07404 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: 2.67
• LOG S: -2.88
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 5