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

• ChemBase编号: 357598
• 分子式: C28H33N3O2
• 平均质量: 443.58052
• 单一同位素质量: 443.25727731
• SMILES: N(C(=O)c1ncccc1)(C(C1CCN(Cc2oc(cc2)C)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)C(N(C(=O)c1ccccn1)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C28H33N3O2/c1-21-10-13-25(33-21)20-30-17-14-23(15-18-30)27(19-22-7-3-2-4-8-22)31(24-11-12-24)28(32)26-9-5-6-16-29-26/h2-10,13,16,23-24,27H,11-12,14-15,17-20H2,1H3
• InChIKey: WIJBSOGQTKKXJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• 别名: N-cyclopropyl-N-(1-{1-[(5-methyl-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): 1.6133769
• LogD (pH = 7.4): 3.3719587
• Log P: 4.44957
• 摩尔折射率: 131.0722 cm^3
• 极化性: 50.416653 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 3.87
• LOG S: -4.41
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8