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

• ChemBase编号: 631548
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N1(C(=O)c2c(ccnc2)C)C(C(=O)NCc2ncccc2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cnccc1C)NCc1ccccn1
• InChI: InChI=1S/C18H21N5O2/c1-13-5-7-19-11-15(13)18(25)23-9-8-20-12-16(23)17(24)22-10-14-4-2-3-6-21-14/h2-7,11,16,20H,8-10,12H2,1H3,(H,22,24)
• InChIKey: TZMHBKKMIDEHDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.146217
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9098102
• LogD (pH = 7.4): -0.441199
• Log P: -0.27399552
• 摩尔折射率: 93.0518 cm^3
• 极化性: 35.788605 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.55
• LOG S: -0.36
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4