4-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-N-methylpyridin-2-amine

• ChemBase编号: 494274
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)c2cc(ncc2)NC)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O3/c1-21(12-15-4-5-17-18(10-15)27-14-26-17)7-3-9-24(13-21)20(25)16-6-8-23-19(11-16)22-2/h4-6,8,10-11H,3,7,9,12-14H2,1-2H3,(H,22,23)
• InChIKey: ZEEVGQQAIGCPEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-N-methylpyridin-2-amine
• IUPAC传统名: 4-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-N-methylpyridin-2-amine
• 别名: 4-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.826667
• LogD (pH = 7.4): 2.914495
• Log P: 2.9157474
• 摩尔折射率: 104.7548 cm^3
• 极化性: 39.468025 Å^3
• 极化表面积: 63.69 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: 3.25
• LOG S: -5.14
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4