N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-methyl-4-phenylpyridine-3-carboxamide

• ChemBase编号: 483706
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(C(=O)NCC2(CCNC2)O)c(c2ccccc2)ccnc1C
• Canonical SMILES: O=C(c1c(C)nccc1c1ccccc1)NCC1(O)CNCC1
• InChI: InChI=1S/C18H21N3O2/c1-13-16(17(22)21-12-18(23)8-10-19-11-18)15(7-9-20-13)14-5-3-2-4-6-14/h2-7,9,19,23H,8,10-12H2,1H3,(H,21,22)
• InChIKey: DSXWGQUJULLQLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-methyl-4-phenylpyridine-3-carboxamide
• IUPAC传统名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-methyl-4-phenylpyridine-3-carboxamide
• 别名: N-[(3-hydroxy-3-pyrrolidinyl)methyl]-2-methyl-4-phenylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.928468
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.9149864
• LogD (pH = 7.4): -2.4019794
• Log P: 0.42595044
• 摩尔折射率: 89.0768 cm^3
• 极化性: 35.61179 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.02
• LOG S: -2.34
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4