N-methyl-N-(1-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide

• ChemBase编号: 724908
• 分子式: C27H33N5O2
• 平均质量: 459.58322
• 单一同位素质量: 459.26342532
• SMILES: C(=O)(N(C(C1CCN(C(=O)CCn2nc(cc2)C)CC1)Cc1ccccc1)C)c1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccccn1)C)Cc1ccccc1)CCn1ccc(n1)C
• InChI: InChI=1S/C27H33N5O2/c1-21-11-18-32(29-21)19-14-26(33)31-16-12-23(13-17-31)25(20-22-8-4-3-5-9-22)30(2)27(34)24-10-6-7-15-28-24/h3-11,15,18,23,25H,12-14,16-17,19-20H2,1-2H3
• InChIKey: NSRRSQSURKUSMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• IUPAC传统名: N-methyl-N-(1-{1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• 别名: N-methyl-N-(1-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-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): 2.696346
• LogD (pH = 7.4): 2.6974227
• Log P: 2.6974366
• 摩尔折射率: 143.6722 cm^3
• 极化性: 50.762486 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: 1.7
• LOG S: -4.9
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 8