N-cyclopropyl-N-(1-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide

• ChemBase编号: 761493
• 分子式: C25H31N3O2S
• 平均质量: 437.59754
• 单一同位素质量: 437.21369825
• SMILES: N(C(=O)c1ncccc1)(C(C1CCN(C(=O)CSC)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)C(N(C(=O)c1ccccn1)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C25H31N3O2S/c1-31-18-24(29)27-15-12-20(13-16-27)23(17-19-7-3-2-4-8-19)28(21-10-11-21)25(30)22-9-5-6-14-26-22/h2-9,14,20-21,23H,10-13,15-18H2,1H3
• InChIKey: KVVOXDAZTQFLCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• 别名: N-cyclopropyl-N-(1-{1-[(methylthio)acetyl]-4-piperidinyl}-2-phenylethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3057427
• LogD (pH = 7.4): 3.3057578
• Log P: 3.305758
• 摩尔折射率: 125.6704 cm^3
• 极化性: 48.616455 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.76
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7