1-{1-[3-(dimethylamino)propanoyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 661018
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(C(=O)CCN(C)C)CC1
• Canonical SMILES: CN(CCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C22H35N5O2/c1-25(2)13-10-21(28)26-14-8-20(9-15-26)27-12-5-6-18(17-27)22(29)24-16-19-7-3-4-11-23-19/h3-4,7,11,18,20H,5-6,8-10,12-17H2,1-2H3,(H,24,29)
• InChIKey: VXFRNEUCWAOEPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(dimethylamino)propanoyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[3-(dimethylamino)propanoyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(N,N-dimethyl-beta-alanyl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.184988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.8533077
• LogD (pH = 7.4): -4.01827
• Log P: -0.19359471
• 摩尔折射率: 114.7191 cm^3
• 极化性: 44.7466 Å^3
• 极化表面积: 68.78 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: 0.05
• LOG S: -2.18
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 7