N,2-dimethyl-2-({1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)propanamide

• ChemBase编号: 582353
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)NC(C(=O)NC)(C)C
• Canonical SMILES: CNC(=O)C(NC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)(C)C
• InChI: InChI=1S/C22H35N5O2/c1-22(2,21(29)23-3)25-20(28)18-7-5-11-27(16-18)19-8-12-26(13-9-19)15-17-6-4-10-24-14-17/h4,6,10,14,18-19H,5,7-9,11-13,15-16H2,1-3H3,(H,23,29)(H,25,28)
• InChIKey: ZNQORBVGPMAHTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-2-({1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)propanamide
• IUPAC传统名: N,2-dimethyl-2-({1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)propanamide
• 别名: N-[1,1-dimethyl-2-(methylamino)-2-oxoethyl]-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.847877
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.3241954
• LogD (pH = 7.4): -2.3405218
• Log P: 0.26577473
• 摩尔折射率: 114.8524 cm^3
• 极化性: 44.745785 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -2.42
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6