N-cyclopropyl-2-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 354603
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(c2cc(C(=O)NC3CC3)ccn2)CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nccc(c1)C(=O)NC1CC1)Cc1ccccc1C
• InChI: InChI=1S/C23H29N3O2/c1-17-5-2-3-6-19(17)14-23(16-27)10-4-12-26(15-23)21-13-18(9-11-24-21)22(28)25-20-7-8-20/h2-3,5-6,9,11,13,20,27H,4,7-8,10,12,14-16H2,1H3,(H,25,28)
• InChIKey: CIXBNDYSGKOOCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-[3-(hydroxymethyl)-3-(2-methylbenzyl)piperidin-1-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.324061
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3424459
• LogD (pH = 7.4): 3.401507
• Log P: 3.4023182
• 摩尔折射率: 112.3531 cm^3
• 极化性: 42.26053 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.56
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6