N-cyclopropyl-N-{1-[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]-2-phenylethyl}pyridine-2-carboxamide

• ChemBase编号: 695722
• 分子式: C29H38N4O2
• 平均质量: 474.63762
• 单一同位素质量: 474.29947648
• SMILES: N(C(=O)c1ncccc1)(C(C1CCN(C(=O)C2CN(CCC2)C)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: CN1CCCC(C1)C(=O)N1CCC(CC1)C(N(C(=O)c1ccccn1)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C29H38N4O2/c1-31-17-7-10-24(21-31)28(34)32-18-14-23(15-19-32)27(20-22-8-3-2-4-9-22)33(25-12-13-25)29(35)26-11-5-6-16-30-26/h2-6,8-9,11,16,23-25,27H,7,10,12-15,17-21H2,1H3
• InChIKey: MEQIRHFBNFIBOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{1-[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]-2-phenylethyl}pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{1-[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]-2-phenylethyl}pyridine-2-carboxamide
• 别名: N-cyclopropyl-N-(1-{1-[(1-methyl-3-piperidinyl)carbonyl]-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): 0.10475804
• LogD (pH = 7.4): 1.6691582
• Log P: 3.3347166
• 摩尔折射率: 138.7625 cm^3
• 极化性: 53.720844 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.89
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7