N-(pyridin-2-ylmethyl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)acetamido]benzamide

• ChemBase编号: 350830
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C(=O)NCc2ncccc2)c(NC(=O)CC2=CCNCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)NCc1ccccn1)CC1=CCNCC1
• InChI: InChI=1S/C20H22N4O2/c25-19(13-15-8-11-21-12-9-15)24-18-7-2-1-6-17(18)20(26)23-14-16-5-3-4-10-22-16/h1-8,10,21H,9,11-14H2,(H,23,26)(H,24,25)
• InChIKey: HKBCASMMNAPHSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-2-ylmethyl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)acetamido]benzamide
• IUPAC传统名: N-(pyridin-2-ylmethyl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)acetamido]benzamide
• 别名: N-(pyridin-2-ylmethyl)-2-[(1,2,3,6-tetrahydropyridin-4-ylacetyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 12.499118
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6373601
• LogD (pH = 7.4): -0.59760463
• Log P: 1.5660524
• 摩尔折射率: 102.5323 cm^3
• 极化性: 38.338276 Å^3
• 极化表面积: 83.12 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: 3
• Log P: 0.89
• LOG S: -1.22
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 6