3-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 382947
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(nccc1)N)CN1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: Nc1ncccc1CN1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O2/c1-20(11-15-5-6-17-18(10-15)25-14-24-17)7-3-9-23(13-20)12-16-4-2-8-22-19(16)21/h2,4-6,8,10H,3,7,9,11-14H2,1H3,(H2,21,22)
• InChIKey: OHMCUNHPVABKFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}pyridin-2-amine
• IUPAC传统名: 3-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}pyridin-2-amine
• 别名: 3-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24235064
• LogD (pH = 7.4): 2.0097542
• Log P: 3.2574477
• 摩尔折射率: 98.9323 cm^3
• 极化性: 38.076958 Å^3
• 极化表面积: 60.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.02
• 极化表面积: 60.61 Å^2
• 可自由旋转的化学键: 4