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

• ChemBase编号: 422789
• 分子式: C28H31N3O2S
• 平均质量: 473.62964
• 单一同位素质量: 473.21369825
• SMILES: N(C(=O)c1ncccc1)(C(C1CCN(C(=O)Cc2cscc2)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccccn1)C1CC1)Cc1ccccc1)Cc1ccsc1
• InChI: InChI=1S/C28H31N3O2S/c32-27(19-22-13-17-34-20-22)30-15-11-23(12-16-30)26(18-21-6-2-1-3-7-21)31(24-9-10-24)28(33)25-8-4-5-14-29-25/h1-8,13-14,17,20,23-24,26H,9-12,15-16,18-19H2
• InChIKey: OVORYNNXPQJHGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(2-phenyl-1-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}ethyl)pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(2-phenyl-1-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}ethyl)pyridine-2-carboxamide
• 别名: N-cyclopropyl-N-{2-phenyl-1-[1-(3-thienylacetyl)-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): 4.30695
• LogD (pH = 7.4): 4.306965
• Log P: 4.306965
• 摩尔折射率: 135.0179 cm^3
• 极化性: 51.952686 Å^3
• 极化表面积: 53.51 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: 4.39
• LOG S: -4.9
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8