N-cyclopropyl-N-{2-phenyl-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethyl}pyridine-2-carboxamide

• ChemBase编号: 537140
• 分子式: C27H31N3OS
• 平均质量: 445.61954
• 单一同位素质量: 445.21878363
• SMILES: N(C(=O)c1ncccc1)(C(C1CCN(Cc2sccc2)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1cccs1)Cc1ccccc1)C1CC1)c1ccccn1
• InChI: InChI=1S/C27H31N3OS/c31-27(25-10-4-5-15-28-25)30(23-11-12-23)26(19-21-7-2-1-3-8-21)22-13-16-29(17-14-22)20-24-9-6-18-32-24/h1-10,15,18,22-23,26H,11-14,16-17,19-20H2
• InChIKey: ALUDCYZPJVIRSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{2-phenyl-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethyl}pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{2-phenyl-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethyl}pyridine-2-carboxamide
• 别名: N-cyclopropyl-N-{2-phenyl-1-[1-(2-thienylmethyl)-4-piperidinyl]ethyl}-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9995688
• LogD (pH = 7.4): 3.665913
• Log P: 5.1026435
• 摩尔折射率: 130.4215 cm^3
• 极化性: 50.438847 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: 3.84
• LOG S: -4.22
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8