3-(N-methyl-1-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)propanamide

• ChemBase编号: 861874
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: C1(C(=O)N(CCC(=O)N)C)CN(C2CCN(Cc3cnccc3)CC2)CCC1
• Canonical SMILES: NC(=O)CCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C21H33N5O2/c1-24(11-8-20(22)27)21(28)18-5-3-10-26(16-18)19-6-12-25(13-7-19)15-17-4-2-9-23-14-17/h2,4,9,14,18-19H,3,5-8,10-13,15-16H2,1H3,(H2,22,27)
• InChIKey: ADIWOJSEEDBXQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(N-methyl-1-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)propanamide
• IUPAC传统名: 3-(N-methyl-1-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)propanamide
• 别名: N-(3-amino-3-oxopropyl)-N-methyl-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.276894
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.0967107
• LogD (pH = 7.4): -3.2357767
• Log P: -0.49874267
• 摩尔折射率: 110.3446 cm^3
• 极化性: 42.905 Å^3
• 极化表面积: 82.77 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: 5
• 质子供体: 1
• Log P: -0.71
• LOG S: -1.43
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 7