N-cyclopropyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)pyridine-3-carboxamide

• ChemBase编号: 484102
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCCN2CCCCC2)ccc1)c1cnccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cccc(c1)OCCN1CCCCC1)c1cccnc1
• InChI: InChI=1S/C23H29N3O2/c27-23(20-7-5-11-24-17-20)26(21-9-10-21)18-19-6-4-8-22(16-19)28-15-14-25-12-2-1-3-13-25/h4-8,11,16-17,21H,1-3,9-10,12-15,18H2
• InChIKey: SXMIZNBIWAUCTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)pyridine-3-carboxamide
• 别名: N-cyclopropyl-N-{3-[2-(1-piperidinyl)ethoxy]benzyl}nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1679729
• LogD (pH = 7.4): 1.4940414
• Log P: 2.954943
• 摩尔折射率: 111.221 cm^3
• 极化性: 42.8583 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.08
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8