2-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 786024
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(C(=O)N)cccn1)N1CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ncccc1C(=O)N)CCOc1ccccc1
• InChI: InChI=1S/C20H25N3O3/c21-18(25)17-8-4-11-22-19(17)23-12-5-9-20(14-23,15-24)10-13-26-16-6-2-1-3-7-16/h1-4,6-8,11,24H,5,9-10,12-15H2,(H2,21,25)
• InChIKey: SDCJGENUDGTWIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]pyridine-3-carboxamide
• 别名: 2-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.726768
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.81521
• LogD (pH = 7.4): 1.961079
• Log P: 1.9633254
• 摩尔折射率: 101.2976 cm^3
• 极化性: 38.30351 Å^3
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.34
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 7