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

• ChemBase编号: 779657
• 分子式: C23H37N3OS
• 平均质量: 403.62438
• 单一同位素质量: 403.26573382
• SMILES: C(=O)(N(C1CCN(CC1)C)C)CCC1CN(Cc2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCCC(C1)CCC(=O)N(C1CCN(CC1)C)C
• InChI: InChI=1S/C23H37N3OS/c1-24-15-12-21(13-16-24)25(2)23(27)11-8-19-5-4-14-26(17-19)18-20-6-9-22(28-3)10-7-20/h6-7,9-10,19,21H,4-5,8,11-18H2,1-3H3
• InChIKey: OWXPGKLVPBZIGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8561573
• LogD (pH = 7.4): 0.6226541
• Log P: 2.99431
• 摩尔折射率: 121.9073 cm^3
• 极化性: 47.499626 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.57
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6