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

• ChemBase编号: 585369
• 分子式: C28H33N3OS
• 平均质量: 459.64612
• 单一同位素质量: 459.23443369
• SMILES: N(C(=O)c1ncccc1)(C(C1CCN(Cc2c(ccs2)C)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1sccc1C)Cc1ccccc1)C1CC1)c1ccccn1
• InChI: InChI=1S/C28H33N3OS/c1-21-14-18-33-27(21)20-30-16-12-23(13-17-30)26(19-22-7-3-2-4-8-22)31(24-10-11-24)28(32)25-9-5-6-15-29-25/h2-9,14-15,18,23-24,26H,10-13,16-17,19-20H2,1H3
• InChIKey: WIDOBXWKEOWWHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1-{1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1-{1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• 别名: N-cyclopropyl-N-(1-{1-[(3-methyl-2-thienyl)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): 2.3268795
• LogD (pH = 7.4): 3.816112
• Log P: 5.616065
• 摩尔折射率: 135.4627 cm^3
• 极化性: 52.197605 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.63
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8