1-[1-(2-cyclohexylacetyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide

• ChemBase编号: 847971
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CC3CCCCC3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)CC1CCCCC1)NC1CC1
• InChI: InChI=1S/C22H37N3O2/c26-21(15-17-5-2-1-3-6-17)24-13-10-20(11-14-24)25-12-4-7-18(16-25)22(27)23-19-8-9-19/h17-20H,1-16H2,(H,23,27)
• InChIKey: AYQLAOWBYJBDCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-cyclohexylacetyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2-cyclohexylacetyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• 别名: 1'-(cyclohexylacetyl)-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.636749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.513637
• LogD (pH = 7.4): -0.18780832
• Log P: 1.8572897
• 摩尔折射率: 107.6457 cm^3
• 极化性: 42.276676 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.71
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5