N-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine

• ChemBase编号: 738251
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(CN(C2CCN(CC2)C)Cc2ccncc2)c(cc2c(c1)OCO2)OC
• Canonical SMILES: COc1cc2OCOc2cc1CN(C1CCN(CC1)C)Cc1ccncc1
• InChI: InChI=1S/C21H27N3O3/c1-23-9-5-18(6-10-23)24(13-16-3-7-22-8-4-16)14-17-11-20-21(27-15-26-20)12-19(17)25-2/h3-4,7-8,11-12,18H,5-6,9-10,13-15H2,1-2H3
• InChIKey: GNJYEZLNMKWYBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
• 别名: N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-methyl-N-(4-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.098848
• LogD (pH = 7.4): 0.17354944
• Log P: 1.9138116
• 摩尔折射率: 104.7376 cm^3
• 极化性: 41.053074 Å^3
• 极化表面积: 47.06 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: 6
• 质子供体: 0
• Log P: 2.73
• LOG S: -1.92
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 6