N-ethyl-6-[3-(hydroxymethyl)piperidin-1-yl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 643534
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(N2CC(CO)CCC2)cc1)CC
• Canonical SMILES: OCC1CCCN(C1)c1ccc(cn1)C(=O)N(Cc1nccn1C)CC
• InChI: InChI=1S/C19H27N5O2/c1-3-23(13-18-20-8-10-22(18)2)19(26)16-6-7-17(21-11-16)24-9-4-5-15(12-24)14-25/h6-8,10-11,15,25H,3-5,9,12-14H2,1-2H3
• InChIKey: BMRYBPJWYFZNNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-[3-(hydroxymethyl)piperidin-1-yl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-[3-(hydroxymethyl)piperidin-1-yl]-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: N-ethyl-6-[3-(hydroxymethyl)-1-piperidinyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 15.430691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20103215
• LogD (pH = 7.4): 0.81706774
• Log P: 0.83593786
• 摩尔折射率: 102.4982 cm^3
• 极化性: 38.04973 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -4.48
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5