3-chloro-N-[4-(4-{methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase编号: 755438
• 分子式: C25H29ClN4OS
• 平均质量: 469.04196
• 单一同位素质量: 468.17506025
• SMILES: c1(nc(cs1)C)C(N(C1CCN(c2ccc(NC(=O)c3cc(Cl)ccc3)cc2)CC1)C)C
• Canonical SMILES: CN(C(c1scc(n1)C)C)C1CCN(CC1)c1ccc(cc1)NC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C25H29ClN4OS/c1-17-16-32-25(27-17)18(2)29(3)22-11-13-30(14-12-22)23-9-7-21(8-10-23)28-24(31)19-5-4-6-20(26)15-19/h4-10,15-16,18,22H,11-14H2,1-3H3,(H,28,31)
• InChIKey: YBBDUEFBXWTVAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[4-(4-{methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC传统名: 3-chloro-N-[4-(4-{methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]benzamide
• 别名: 3-chloro-N-[4-(4-{methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}-1-piperidinyl)phenyl]benzamide

理论计算性质

JChem

• Log P: 4.9605923
• 摩尔折射率: 134.5094 cm^3
• 极化性: 50.59522 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.991449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3513424
• LogD (pH = 7.4): 4.1288066

Provided by Chembridge

• Log P: 4.73
• LOG S: -6.58
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1