N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 742540
• 分子式: C23H30ClN3O2
• 平均质量: 415.9562
• 单一同位素质量: 415.2026549
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1cc(C)c([nH]c1=O)C)C
• InChI: InChI=1S/C23H30ClN3O2/c1-16-14-21(22(28)25-17(16)2)23(29)26(3)15-19-9-12-27(13-10-19)11-8-18-4-6-20(24)7-5-18/h4-7,14,19H,8-13,15H2,1-3H3,(H,25,28)
• InChIKey: FQRPTOYGGGFLFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N,5,6-trimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-N,5,6-trimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.007375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4232586
• LogD (pH = 7.4): 1.1537082
• Log P: 2.7136233
• 摩尔折射率: 120.2778 cm^3
• 极化性: 45.419876 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -5.11
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 6