1-[1-(2-cyclopropylacetyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 506786
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(C(=O)CC2CC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)CC1CC1)NCc1cccnc1
• InChI: InChI=1S/C22H32N4O2/c27-21(13-17-5-6-17)25-11-7-20(8-12-25)26-10-2-4-19(16-26)22(28)24-15-18-3-1-9-23-14-18/h1,3,9,14,17,19-20H,2,4-8,10-13,15-16H2,(H,24,28)
• InChIKey: GMWDPDIZLHTNPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-cyclopropylacetyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2-cyclopropylacetyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(cyclopropylacetyl)-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.303408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8854272
• LogD (pH = 7.4): -1.5358577
• Log P: 0.5648199
• 摩尔折射率: 109.0872 cm^3
• 极化性: 42.49094 Å^3
• 极化表面积: 65.54 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: 0.79
• LOG S: -1.38
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6