N-methyl-4-[3-(2-methylphenoxymethyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 836052
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)c2cc(ncc2)NC)CC(COc2c(C)cccc2)CCC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCCC(C1)COc1ccccc1C
• InChI: InChI=1S/C20H25N3O2/c1-15-6-3-4-8-18(15)25-14-16-7-5-11-23(13-16)20(24)17-9-10-22-19(12-17)21-2/h3-4,6,8-10,12,16H,5,7,11,13-14H2,1-2H3,(H,21,22)
• InChIKey: RVAUHOAETBMRHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[3-(2-methylphenoxymethyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-methyl-4-[3-(2-methylphenoxymethyl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-methyl-4-({3-[(2-methylphenoxy)methyl]piperidin-1-yl}carbonyl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6994445
• LogD (pH = 7.4): 2.7873383
• Log P: 2.7885916
• 摩尔折射率: 101.0248 cm^3
• 极化性: 37.60036 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.33
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5