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

• ChemBase编号: 728822
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2cnc(N(C)C)cc2)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(c1ccc(nc1)N(C)C)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H27N3O3/c1-22(12-16-5-7-18-19(11-16)28-15-27-18)9-4-10-25(14-22)21(26)17-6-8-20(23-13-17)24(2)3/h5-8,11,13H,4,9-10,12,14-15H2,1-3H3
• InChIKey: FPNYNRPFTYAGKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4504676
• LogD (pH = 7.4): 3.549579
• Log P: 3.5510132
• 摩尔折射率: 108.9896 cm^3
• 极化性: 41.30644 Å^3
• 极化表面积: 54.9 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: 0
• Log P: 3.64
• LOG S: -5.71
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4