4-[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 431876
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(c2cc(C(=O)NCc3ncccc3)ncc2)CCC(CC1)(CO)CC
• Canonical SMILES: CCC1(CO)CCN(CC1)c1ccnc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C20H26N4O2/c1-2-20(15-25)7-11-24(12-8-20)17-6-10-22-18(13-17)19(26)23-14-16-5-3-4-9-21-16/h3-6,9-10,13,25H,2,7-8,11-12,14-15H2,1H3,(H,23,26)
• InChIKey: UPLYMUPULCTMPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
• 别名: 4-[4-ethyl-4-(hydroxymethyl)-1-piperidinyl]-N-(2-pyridinylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.342053
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4316866
• LogD (pH = 7.4): 1.5121858
• Log P: 1.5132864
• 摩尔折射率: 101.4077 cm^3
• 极化性: 38.562965 Å^3
• 极化表面积: 78.35 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: 2
• Log P: -0.41
• LOG S: -1.44
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6