methyl 6-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}pyridine-3-carboxylate

• ChemBase编号: 453541
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)c2ncc(C(=O)OC)cc2)CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)c1ccc(cn1)C(=O)OC)Cc1ccncc1
• InChI: InChI=1S/C21H26N4O3/c1-3-24(14-16-8-10-22-11-9-16)18-5-4-12-25(15-18)20(26)19-7-6-17(13-23-19)21(27)28-2/h6-11,13,18H,3-5,12,14-15H2,1-2H3
• InChIKey: XZSADMSGTZNWSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}pyridine-3-carboxylate
• IUPAC传统名: methyl 6-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}pyridine-3-carboxylate
• 别名: methyl 6-({3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinyl}carbonyl)nicotinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0966223
• LogD (pH = 7.4): 0.6531034
• Log P: 1.7907108
• 摩尔折射率: 106.8608 cm^3
• 极化性: 40.921062 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.23
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5