5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-methyl-N-(pyridin-3-ylmethyl)pyridin-2-amine

• ChemBase编号: 838197
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)c2cnc(N(Cc3cnccc3)C)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)N(Cc1cccnc1)C
• InChI: InChI=1S/C20H26N4O2/c1-23(13-16-5-3-9-21-11-16)19-8-7-18(12-22-19)20(25)24-10-4-6-17(14-24)15-26-2/h3,5,7-9,11-12,17H,4,6,10,13-15H2,1-2H3
• InChIKey: OIACGDJFGGYUNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-methyl-N-(pyridin-3-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-methyl-N-(pyridin-3-ylmethyl)pyridin-2-amine
• 别名: 5-{[3-(methoxymethyl)-1-piperidinyl]carbonyl}-N-methyl-N-(3-pyridinylmethyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5689865
• LogD (pH = 7.4): 1.724013
• Log P: 1.7262114
• 摩尔折射率: 103.1654 cm^3
• 极化性: 38.632587 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.83
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5