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

• ChemBase编号: 866091
• 分子式: C26H34N6O2S
• 平均质量: 494.65216
• 单一同位素质量: 494.24639536
• SMILES: c12c(nsn1)ccc(c2)CN(C1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C26H34N6O2S/c1-30(19-20-2-7-24-25(18-20)29-35-28-24)22-8-11-32(12-9-22)23-5-3-21(4-6-23)26(33)27-10-13-31-14-16-34-17-15-31/h2-7,18,22H,8-17,19H2,1H3,(H,27,33)
• InChIKey: XXLBIIMUIMLHFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.68993
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1690278
• LogD (pH = 7.4): 0.92219675
• Log P: 2.8506584
• 摩尔折射率: 142.1014 cm^3
• 极化性: 54.580734 Å^3
• 极化表面积: 73.83 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: 1
• Log P: 3.3
• LOG S: -3.56
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 8