4-(4-{[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 755155
• 分子式: C24H36N6O2
• 平均质量: 440.58164
• 单一同位素质量: 440.28997442
• SMILES: n1n(c(cc1CNC1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1)C)C
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1nn(c(c1)C)C)NCCN1CCOCC1
• InChI: InChI=1S/C24H36N6O2/c1-19-17-22(27-28(19)2)18-26-21-7-10-30(11-8-21)23-5-3-20(4-6-23)24(31)25-9-12-29-13-15-32-16-14-29/h3-6,17,21,26H,7-16,18H2,1-2H3,(H,25,31)
• InChIKey: JHQDBVLPDOUNFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC传统名: 4-(4-{[(1,5-dimethylpyrazol-3-yl)methyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
• 别名: 4-(4-{[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]amino}-1-piperidinyl)-N-[2-(4-morpholinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.689931
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4103365
• LogD (pH = 7.4): -0.04640369
• Log P: 1.0328747
• 摩尔折射率: 139.8552 cm^3
• 极化性: 48.610214 Å^3
• 极化表面积: 74.66 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: 6
• 质子供体: 2
• Log P: 1.38
• LOG S: -4.07
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 8