N-(1-benzylpiperidin-4-yl)-2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-6-(2-methoxyphenyl)pyridine-3-carboxamide

• ChemBase编号: 861957
• 分子式: C31H38N4O4
• 平均质量: 530.65782
• 单一同位素质量: 530.28930572
• SMILES: c1(c(C(=O)NC2CCN(Cc3ccccc3)CC2)ccc(n1)c1c(OC)cccc1)N(CC1OCCOC1)C
• Canonical SMILES: COc1ccccc1c1ccc(c(n1)N(CC1COCCO1)C)C(=O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C31H38N4O4/c1-34(21-25-22-38-18-19-39-25)30-27(12-13-28(33-30)26-10-6-7-11-29(26)37-2)31(36)32-24-14-16-35(17-15-24)20-23-8-4-3-5-9-23/h3-13,24-25H,14-22H2,1-2H3,(H,32,36)
• InChIKey: AJJGTUONBPTWAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpiperidin-4-yl)-2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-6-(2-methoxyphenyl)pyridine-3-carboxamide
• IUPAC传统名: N-(1-benzylpiperidin-4-yl)-2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-6-(2-methoxyphenyl)pyridine-3-carboxamide
• 别名: N-(1-benzyl-4-piperidinyl)-2-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-6-(2-methoxyphenyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.351433
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9961313
• LogD (pH = 7.4): 2.7377567
• Log P: 3.9533658
• 摩尔折射率: 153.6976 cm^3
• 极化性: 60.024387 Å^3
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.39
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 8