N,N-diethyl-4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide

• ChemBase编号: 772816
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1)CC
• InChI: InChI=1S/C22H35N5O2/c1-3-25(4-2)22(29)26-14-10-20(11-15-26)27-13-7-8-18(17-27)21(28)24-16-19-9-5-6-12-23-19/h5-6,9,12,18,20H,3-4,7-8,10-11,13-17H2,1-2H3,(H,24,28)
• InChIKey: FGUSDXIQJLTLJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide
• IUPAC传统名: N,N-diethyl-4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide
• 别名: N~1~',N~1~'-diethyl-N~3~-(pyridin-2-ylmethyl)-1,4'-bipiperidine-1',3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.191863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8804402
• LogD (pH = 7.4): -1.5460658
• Log P: 0.50531656
• 摩尔折射率: 114.558 cm^3
• 极化性: 44.35782 Å^3
• 极化表面积: 68.78 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: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.04
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 6