N-cyclopropyl-N-{2-phenyl-1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]ethyl}pyridine-2-carboxamide

• ChemBase编号: 543103
• 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(Cc2cscc2)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1cscc1)Cc1ccccc1)C1CC1)c1ccccn1
• InChI: InChI=1S/C27H31N3OS/c31-27(25-8-4-5-14-28-25)30(24-9-10-24)26(18-21-6-2-1-3-7-21)23-11-15-29(16-12-23)19-22-13-17-32-20-22/h1-8,13-14,17,20,23-24,26H,9-12,15-16,18-19H2
• InChIKey: VAIKAUDDBJSMPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{2-phenyl-1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]ethyl}pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{2-phenyl-1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]ethyl}pyridine-2-carboxamide
• 别名: N-cyclopropyl-N-{2-phenyl-1-[1-(3-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): 2.024773
• LogD (pH = 7.4): 3.7585309
• Log P: 4.970204
• 摩尔折射率: 130.6374 cm^3
• 极化性: 50.43616 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.84
• LOG S: -4.24
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8