N-cyclopropyl-N-(1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide

• ChemBase编号: 832749
• 分子式: C29H35N3O2
• 平均质量: 457.6071
• 单一同位素质量: 457.27292738
• SMILES: N(C(=O)c1ncccc1)(C(C1CCN(Cc2oc(cc2)CC)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)C(N(C(=O)c1ccccn1)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C29H35N3O2/c1-2-25-13-14-26(34-25)21-31-18-15-23(16-19-31)28(20-22-8-4-3-5-9-22)32(24-11-12-24)29(33)27-10-6-7-17-30-27/h3-10,13-14,17,23-24,28H,2,11-12,15-16,18-21H2,1H3
• InChIKey: KZQZGXVLAYKMJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• 别名: N-cyclopropyl-N-(1-{1-[(5-ethyl-2-furyl)methyl]-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): 2.1842487
• LogD (pH = 7.4): 3.949736
• Log P: 4.9720926
• 摩尔折射率: 135.5962 cm^3
• 极化性: 52.25989 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.4
• LOG S: -4.79
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8