N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(pyridin-2-ylmethyl)piperidin-3-amine

• ChemBase编号: 543247
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(Cc2ncccc2)CC(NCc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: C1CN(CC(C1)NCc1ccc2c(c1)OCCO2)Cc1ccccn1
• InChI: InChI=1S/C20H25N3O2/c1-2-8-21-17(4-1)14-23-9-3-5-18(15-23)22-13-16-6-7-19-20(12-16)25-11-10-24-19/h1-2,4,6-8,12,18,22H,3,5,9-11,13-15H2
• InChIKey: MAEZVGZEZOWKKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(pyridin-2-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(pyridin-2-ylmethyl)piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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): -1.1627218
• LogD (pH = 7.4): 0.2110562
• Log P: 2.1172087
• 摩尔折射率: 97.4272 cm^3
• 极化性: 38.545162 Å^3
• 极化表面积: 46.62 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: 2.63
• LOG S: -2.32
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 5