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

• ChemBase编号: 452168
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: N(C(=O)c1ccncc1)(Cc1ccc(cc1)OCCN1CCCCC1)CC1OCCC1
• Canonical SMILES: O=C(c1ccncc1)N(Cc1ccc(cc1)OCCN1CCCCC1)CC1CCCO1
• InChI: InChI=1S/C25H33N3O3/c29-25(22-10-12-26-13-11-22)28(20-24-5-4-17-30-24)19-21-6-8-23(9-7-21)31-18-16-27-14-2-1-3-15-27/h6-13,24H,1-5,14-20H2
• InChIKey: PSKFUFKYVUZKLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)pyridine-4-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)pyridine-4-carboxamide
• 别名: N-{4-[2-(1-piperidinyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)isonicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.21703048
• LogD (pH = 7.4): 1.4402066
• Log P: 2.9079673
• 摩尔折射率: 122.2645 cm^3
• 极化性: 47.23064 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.69
• LOG S: -3.3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9