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

• ChemBase编号: 537136
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N(C(=O)c1ccncc1)(C1CC1)Cc1cc(OCCN2CCCCC2)ccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cccc(c1)OCCN1CCCCC1)c1ccncc1
• InChI: InChI=1S/C23H29N3O2/c27-23(20-9-11-24-12-10-20)26(21-7-8-21)18-19-5-4-6-22(17-19)28-16-15-25-13-2-1-3-14-25/h4-6,9-12,17,21H,1-3,7-8,13-16,18H2
• InChIKey: CRVIYVUGILOEEF-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-4-carboxamide
• IUPAC传统名: N-cyclopropyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)pyridine-4-carboxamide
• 别名: N-cyclopropyl-N-{3-[2-(1-piperidinyl)ethoxy]benzyl}isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16583857
• LogD (pH = 7.4): 1.4940686
• Log P: 2.954943
• 摩尔折射率: 111.221 cm^3
• 极化性: 42.85767 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: -3.2
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8