N-methyl-N-(1-methylpiperidin-4-yl)-3-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 326582
• 分子式: C25H36N4OS
• 平均质量: 440.64454
• 单一同位素质量: 440.26098279
• SMILES: n1c(csc1CN1CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1scc(n1)c1ccccc1)C
• InChI: InChI=1S/C25H36N4OS/c1-27-15-12-22(13-16-27)28(2)25(30)11-10-20-7-6-14-29(17-20)18-24-26-23(19-31-24)21-8-4-3-5-9-21/h3-5,8-9,19-20,22H,6-7,10-18H2,1-2H3
• InChIKey: WVIIMWNPIKIHCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.129266
• LogD (pH = 7.4): 1.3555746
• Log P: 3.1311276
• 摩尔折射率: 128.448 cm^3
• 极化性: 51.340412 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.23
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7