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

• ChemBase编号: 844877
• 分子式: C27H31N5O2
• 平均质量: 457.56734
• 单一同位素质量: 457.24777526
• SMILES: N(C(=O)c1ncccc1)(C(C1CCN(C(=O)Cn2cncc2)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccccn1)C1CC1)Cc1ccccc1)Cn1ccnc1
• InChI: InChI=1S/C27H31N5O2/c33-26(19-30-17-14-28-20-30)31-15-11-22(12-16-31)25(18-21-6-2-1-3-7-21)32(23-9-10-23)27(34)24-8-4-5-13-29-24/h1-8,13-14,17,20,22-23,25H,9-12,15-16,18-19H2
• InChIKey: CDBKWMJNNNFHBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9481387
• LogD (pH = 7.4): 2.4125872
• Log P: 2.4719641
• 摩尔折射率: 130.5406 cm^3
• 极化性: 50.119884 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 1.27
• LOG S: -3.42
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 8