3-[(dimethylamino)methyl]-1-[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 535036
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)C2CCN(C(=O)c3ccncc3)CC2)CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)C1CCN(CC1)C(=O)c1ccncc1)C
• InChI: InChI=1S/C19H28N4O3/c1-21(2)13-19(26)7-12-23(14-19)18(25)16-5-10-22(11-6-16)17(24)15-3-8-20-9-4-15/h3-4,8-9,16,26H,5-7,10-14H2,1-2H3
• InChIKey: HQJQBGYOMABYPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(1-isonicotinoyl-4-piperidinyl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.983335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2312937
• LogD (pH = 7.4): -2.6305492
• Log P: -1.032401
• 摩尔折射率: 99.538 cm^3
• 极化性: 38.12402 Å^3
• 极化表面积: 76.98 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: 5
• 质子供体: 1
• Log P: -1.87
• LOG S: -1.54
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 4