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

• ChemBase编号: 579918
• 分子式: C30H35N3OS
• 平均质量: 485.6834
• 单一同位素质量: 485.25008376
• SMILES: N(C(=O)c1ncccc1)(C(C1CCN(Cc2ccc(SC)cc2)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCC(CC1)C(N(C(=O)c1ccccn1)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C30H35N3OS/c1-35-27-14-10-24(11-15-27)22-32-19-16-25(17-20-32)29(21-23-7-3-2-4-8-23)33(26-12-13-26)30(34)28-9-5-6-18-31-28/h2-11,14-15,18,25-26,29H,12-13,16-17,19-22H2,1H3
• InChIKey: UGUUUIQPLPQCHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-2-phenylethyl]pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-2-phenylethyl]pyridine-2-carboxamide
• 别名: N-cyclopropyl-N-(1-{1-[4-(methylthio)benzyl]-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): 3.0291653
• LogD (pH = 7.4): 4.7945356
• Log P: 5.8179793
• 摩尔折射率: 146.2905 cm^3
• 极化性: 56.703186 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.76
• LOG S: -5.08
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8