N-cyclopentyl-2-methoxy-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 435793
• 分子式: C27H37N3O2
• 平均质量: 435.60158
• 单一同位素质量: 435.28857744
• SMILES: C(=O)(c1c(nccc1)OC)N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: COc1ncccc1C(=O)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C27H37N3O2/c1-21-8-3-4-9-23(21)15-19-29-17-13-22(14-18-29)20-30(24-10-5-6-11-24)27(31)25-12-7-16-28-26(25)32-2/h3-4,7-9,12,16,22,24H,5-6,10-11,13-15,17-20H2,1-2H3
• InChIKey: CCRHIKFKKFRNBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-methoxy-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-2-methoxy-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyridine-3-carboxamide
• 别名: N-cyclopentyl-2-methoxy-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5392797
• LogD (pH = 7.4): 2.9782498
• Log P: 4.8590164
• 摩尔折射率: 130.6407 cm^3
• 极化性: 50.08653 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: 4.8
• LOG S: -5.27
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7