N-(1-methylpiperidin-4-yl)-4-(methylsulfanyl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 336985
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1ccncc1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N(C1CCN(CC1)C)Cc1ccncc1
• InChI: InChI=1S/C20H25N3OS/c1-22-13-9-18(10-14-22)23(15-16-7-11-21-12-8-16)20(24)17-3-5-19(25-2)6-4-17/h3-8,11-12,18H,9-10,13-15H2,1-2H3
• InChIKey: KEXYFDFYGFDAPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-4-(methylsulfanyl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-4-(methylsulfanyl)-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-(1-methyl-4-piperidinyl)-4-(methylthio)-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.49780673
• LogD (pH = 7.4): 1.3639044
• Log P: 2.4330623
• 摩尔折射率: 105.5955 cm^3
• 极化性: 40.43238 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.34
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5