N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1-(pyrrolidin-1-yl)cyclohexane-1-carboxamide

• ChemBase编号: 425607
• 分子式: C22H40N4O
• 平均质量: 376.5792
• 单一同位素质量: 376.32021192
• SMILES: C(=O)(C1(N2CCCC2)CCCCC1)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)C1(CCCCC1)N1CCCC1
• InChI: InChI=1S/C22H40N4O/c1-24-16-9-20(10-17-24)25-13-7-8-19(18-25)23-21(27)22(11-3-2-4-12-22)26-14-5-6-15-26/h19-20H,2-18H2,1H3,(H,23,27)
• InChIKey: YCLUZZSJZPWLPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1-(pyrrolidin-1-yl)cyclohexane-1-carboxamide
• IUPAC传统名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1-(pyrrolidin-1-yl)cyclohexane-1-carboxamide
• 别名: N-(1'-methyl-1,4'-bipiperidin-3-yl)-1-(1-pyrrolidinyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.737144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.6696644
• LogD (pH = 7.4): -1.5131398
• Log P: 2.0291166
• 摩尔折射率: 112.068 cm^3
• 极化性: 44.128796 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -1.13
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4