3-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-N-(pyridin-3-yl)propanamide

• ChemBase编号: 526293
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1(c(ncc1)C)CCC1CCN(CCC(=O)Nc2cnccc2)CC1
• Canonical SMILES: O=C(Nc1cccnc1)CCN1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C19H27N5O/c1-16-21-9-14-24(16)13-6-17-4-10-23(11-5-17)12-7-19(25)22-18-3-2-8-20-15-18/h2-3,8-9,14-15,17H,4-7,10-13H2,1H3,(H,22,25)
• InChIKey: LGYPYRHNXGXVGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-N-(pyridin-3-yl)propanamide
• IUPAC传统名: 3-{4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}-N-(pyridin-3-yl)propanamide
• 别名: 3-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-N-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 12.673119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3294804
• LogD (pH = 7.4): -1.0521964
• Log P: 0.9871639
• 摩尔折射率: 100.2017 cm^3
• 极化性: 37.931957 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.98
• LOG S: -3.38
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7