1-cyclopentyl-N3,N3-diethyl-4-oxo-N5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 677524
• 分子式: C29H40N4O3
• 平均质量: 492.6529
• 单一同位素质量: 492.31004116
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCCN1CCC(CC1)c1ccccc1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cn(cc(c1=O)C(=O)NCCN1CCC(CC1)c1ccccc1)C1CCCC1)CC
• InChI: InChI=1S/C29H40N4O3/c1-3-32(4-2)29(36)26-21-33(24-12-8-9-13-24)20-25(27(26)34)28(35)30-16-19-31-17-14-23(15-18-31)22-10-6-5-7-11-22/h5-7,10-11,20-21,23-24H,3-4,8-9,12-19H2,1-2H3,(H,30,35)
• InChIKey: MPOFUUIHJVMKIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N3,N3-diethyl-4-oxo-N5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclopentyl-N3,N3-diethyl-4-oxo-N5-[2-(4-phenylpiperidin-1-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: 1-cyclopentyl-N,N-diethyl-4-oxo-N'-[2-(4-phenyl-1-piperidinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.487357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1245906
• LogD (pH = 7.4): 2.8111796
• Log P: 3.2465801
• 摩尔折射率: 144.1093 cm^3
• 极化性: 55.09089 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -6.28
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 7