1-(2-methoxypyridine-3-carbonyl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 615639
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(C(=O)c2c(nccc2)OC)C(C(=O)NCc2ccncc2)CNCC1
• Canonical SMILES: COc1ncccc1C(=O)N1CCNCC1C(=O)NCc1ccncc1
• InChI: InChI=1S/C18H21N5O3/c1-26-17-14(3-2-6-21-17)18(25)23-10-9-20-12-15(23)16(24)22-11-13-4-7-19-8-5-13/h2-8,15,20H,9-12H2,1H3,(H,22,24)
• InChIKey: AZUBHUVEEKLPHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxypyridine-3-carbonyl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 1-(2-methoxypyridine-3-carbonyl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• 别名: 1-[(2-methoxy-3-pyridinyl)carbonyl]-N-(4-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.490863
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1137078
• LogD (pH = 7.4): -0.6000773
• Log P: -0.43210253
• 摩尔折射率: 95.3095 cm^3
• 极化性: 36.568626 Å^3
• 极化表面积: 96.45 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: 6
• 质子供体: 2
• Log P: -1.05
• LOG S: -0.91
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5