N-cyclopropyl-N-(1-{1-[(2E)-4-methylpent-2-en-1-yl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide

• ChemBase编号: 624017
• 分子式: C28H37N3O
• 平均质量: 431.61288
• 单一同位素质量: 431.29366282
• SMILES: N(C(=O)c1ncccc1)(C(C1CCN(CC1)C/C=C/C(C)C)Cc1ccccc1)C1CC1
• Canonical SMILES: CC(/C=C/CN1CCC(CC1)C(N(C(=O)c1ccccn1)C1CC1)Cc1ccccc1)C
• InChI: InChI=1S/C28H37N3O/c1-22(2)9-8-18-30-19-15-24(16-20-30)27(21-23-10-4-3-5-11-23)31(25-13-14-25)28(32)26-12-6-7-17-29-26/h3-12,17,22,24-25,27H,13-16,18-21H2,1-2H3/b9-8+
• InChIKey: NVPBNPOYZCMOEX-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1-{1-[(2E)-4-methylpent-2-en-1-yl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1-{1-[(2E)-4-methylpent-2-en-1-yl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• 别名: N-cyclopropyl-N-(1-{1-[(2E)-4-methyl-2-penten-1-yl]-4-piperidinyl}-2-phenylethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.2824562
• LogD (pH = 7.4): 3.984846
• Log P: 5.3147616
• 摩尔折射率: 132.9048 cm^3
• 极化性: 51.19473 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
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 4.64
• LOG S: -4.84
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3