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

• ChemBase编号: 819150
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(c2cc3c(OCO3)cc2)CCC(N(C(Cc2ncccc2)C)C)CC1
• Canonical SMILES: CN(C(Cc1ccccn1)C)C1CCN(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H27N3O2/c1-16(13-17-5-3-4-10-22-17)23(2)18-8-11-24(12-9-18)19-6-7-20-21(14-19)26-15-25-20/h3-7,10,14,16,18H,8-9,11-13,15H2,1-2H3
• InChIKey: VFUPUVFVNFYQLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-[1-(pyridin-2-yl)propan-2-yl]piperidin-4-amine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-[1-(pyridin-2-yl)propan-2-yl]piperidin-4-amine
• 别名: 1-(1,3-benzodioxol-5-yl)-N-methyl-N-(1-methyl-2-pyridin-2-ylethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4453639
• LogD (pH = 7.4): 0.76302433
• Log P: 2.9731896
• 摩尔折射率: 102.7563 cm^3
• 极化性: 39.922855 Å^3
• 极化表面积: 37.83 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: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -1.77
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5