N-cyclopropyl-N-{2-phenyl-1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]ethyl}pyridine-2-carboxamide

• ChemBase编号: 687517
• 分子式: C30H34N4O3
• 平均质量: 498.61596
• 单一同位素质量: 498.26309097
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCC(C(N(C(=O)c2ncccc2)C2CC2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCC(CC1)C(N(C(=O)c1ccccn1)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C30H34N4O3/c35-29(25-11-6-7-17-31-25)34(23-13-14-23)26(20-21-8-2-1-3-9-21)22-15-18-33(19-16-22)30(36)28-24-10-4-5-12-27(24)37-32-28/h1-3,6-9,11,17,22-23,26H,4-5,10,12-16,18-20H2
• InChIKey: DNZIVTASJDARNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{2-phenyl-1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]ethyl}pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{2-phenyl-1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]ethyl}pyridine-2-carboxamide
• 别名: N-cyclopropyl-N-{2-phenyl-1-[1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-4-piperidinyl]ethyl}-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5130863
• LogD (pH = 7.4): 4.513101
• Log P: 4.513101
• 摩尔折射率: 142.4444 cm^3
• 极化性: 53.72768 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -5.46
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7