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

• ChemBase编号: 334694
• 分子式: C23H42N4O
• 平均质量: 390.60578
• 单一同位素质量: 390.33586198
• SMILES: C(=O)(C1(N2CCCCC2)CCCCC1)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)C1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C23H42N4O/c1-25-17-10-21(11-18-25)26-14-8-9-20(19-26)24-22(28)23(12-4-2-5-13-23)27-15-6-3-7-16-27/h20-21H,2-19H2,1H3,(H,24,28)
• InChIKey: OCEUGTXMHSMKQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.757201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.155295
• LogD (pH = 7.4): -0.9495751
• Log P: 2.4736853
• 摩尔折射率: 116.669 cm^3
• 极化性: 45.97279 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: 3.65
• LOG S: -2.03
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4