4-{4-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]piperidin-1-yl}-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 428931
• 分子式: C27H40N6O2
• 平均质量: 480.6455
• 单一同位素质量: 480.32127455
• SMILES: c1(n[nH]c2c1CCCC2)CN(C1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C27H40N6O2/c1-31(20-26-24-4-2-3-5-25(24)29-30-26)22-10-13-33(14-11-22)23-8-6-21(7-9-23)27(34)28-12-15-32-16-18-35-19-17-32/h6-9,22H,2-5,10-20H2,1H3,(H,28,34)(H,29,30)
• InChIKey: FPAOAJUZPIEDPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]piperidin-1-yl}-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC传统名: 4-{4-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]piperidin-1-yl}-N-[2-(morpholin-4-yl)ethyl]benzamide
• 别名: 4-{4-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]-1-piperidinyl}-N-[2-(4-morpholinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.23511
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8472742
• LogD (pH = 7.4): 1.5865443
• Log P: 2.3090332
• 摩尔折射率: 142.2979 cm^3
• 极化性: 53.407185 Å^3
• 极化表面积: 76.73 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: 5
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.14
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 8