1-[1-(4-aminobutanoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 669843
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(C(=O)CCCN)CC1
• Canonical SMILES: NCCCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C21H33N5O2/c22-9-1-6-20(27)25-12-7-19(8-13-25)26-11-3-5-18(16-26)21(28)24-15-17-4-2-10-23-14-17/h2,4,10,14,18-19H,1,3,5-9,11-13,15-16,22H2,(H,24,28)
• InChIKey: BTUCUONFCRETNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-aminobutanoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(4-aminobutanoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(4-aminobutanoyl)-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.30341
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -7.270537
• LogD (pH = 7.4): -5.360854
• Log P: -0.8020337
• 摩尔折射率: 109.927 cm^3
• 极化性: 42.904972 Å^3
• 极化表面积: 91.56 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: 2
• Log P: -0.46
• LOG S: -1.64
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 7