N'1-[(1-cyclopentylpiperidin-3-yl)methyl]-N'1-[2-(piperidin-1-yl)ethyl]cyclopropane-1,1-dicarboxamide

• ChemBase编号: 745656
• 分子式: C23H40N4O2
• 平均质量: 404.5893
• 单一同位素质量: 404.31512654
• SMILES: C1(C(=O)N(CC2CN(C3CCCC3)CCC2)CCN2CCCCC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C23H40N4O2/c24-21(28)23(10-11-23)22(29)27(16-15-25-12-4-1-5-13-25)18-19-7-6-14-26(17-19)20-8-2-3-9-20/h19-20H,1-18H2,(H2,24,28)
• InChIKey: WWOXZTJAXPCVMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-[(1-cyclopentylpiperidin-3-yl)methyl]-N'1-[2-(piperidin-1-yl)ethyl]cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-[(1-cyclopentylpiperidin-3-yl)methyl]-N'1-[2-(piperidin-1-yl)ethyl]cyclopropane-1,1-dicarboxamide
• 别名: N~1~-[(1-cyclopentyl-3-piperidinyl)methyl]-N~1~-[2-(1-piperidinyl)ethyl]-1,1-cyclopropanedicarboxamide

理论计算性质

JChem

• Acid pKa: 16.115917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.260781
• LogD (pH = 7.4): -1.4299201
• Log P: 1.8903004
• 摩尔折射率: 116.4435 cm^3
• 极化性: 45.64523 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -1.35
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 8