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

• ChemBase编号: 472742
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC(=O)NC2CC2)CC1
• Canonical SMILES: O=C(NC1CC1)CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H33N5O2/c28-21(25-18-6-7-18)16-26-12-8-20(9-13-26)27-11-3-4-17(15-27)22(29)24-14-19-5-1-2-10-23-19/h1-2,5,10,17-18,20H,3-4,6-9,11-16H2,(H,24,29)(H,25,28)
• InChIKey: OIGCPERCGAOYEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-[2-(cyclopropylamino)-2-oxoethyl]-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Log P: -0.18871897
• 摩尔折射率: 112.3342 cm^3
• 极化性: 44.01961 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.369959
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1725893
• LogD (pH = 7.4): -2.8557901

Provided by Chembridge

• Log P: 0.24
• LOG S: -2.33
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2