ethyl 4-[4-(4-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate

• ChemBase编号: 346163
• 分子式: C25H35N5O3S
• 平均质量: 485.6421
• 单一同位素质量: 485.24606101
• SMILES: n1c(csc1C)CN(C1CCN(c2ccc(C(=O)N3CCN(C(=O)OCC)CC3)cc2)CC1)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C25H35N5O3S/c1-4-33-25(32)30-15-13-29(14-16-30)24(31)20-5-7-23(8-6-20)28-11-9-22(10-12-28)27(3)17-21-18-34-19(2)26-21/h5-8,18,22H,4,9-17H2,1-3H3
• InChIKey: ORCJSMCOUCERQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(4-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(4-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• 别名: ethyl 4-[4-(4-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-1-piperidinyl)benzoyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.108538665
• LogD (pH = 7.4): 1.5881735
• Log P: 2.0440037
• 摩尔折射率: 135.2425 cm^3
• 极化性: 51.20525 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.2
• LOG S: -5.21
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5