5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridin-2-amine

• ChemBase编号: 666469
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: N1(C(=O)c2cnc(N(Cc3nc(sc3)C)C)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C19H26N4O2S/c1-14-21-17(13-26-14)11-22(2)18-7-6-16(9-20-18)19(24)23-8-4-5-15(10-23)12-25-3/h6-7,9,13,15H,4-5,8,10-12H2,1-3H3
• InChIKey: NVTCSDJXCYLAPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridin-2-amine
• 别名: 5-{[3-(methoxymethyl)-1-piperidinyl]carbonyl}-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7239858
• LogD (pH = 7.4): 1.8060544
• Log P: 1.8072133
• 摩尔折射率: 104.4492 cm^3
• 极化性: 39.093773 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: 1.13
• LOG S: -3.65
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5