N-cyclopentyl-3-acetamido-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)propanamide

• ChemBase编号: 495288
• 分子式: C25H39N3O2
• 平均质量: 413.59606
• 单一同位素质量: 413.3042275
• SMILES: N(C(=O)CCNC(=O)C)(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: CC(=O)NCCC(=O)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C25H39N3O2/c1-20-7-3-4-8-23(20)14-18-27-16-12-22(13-17-27)19-28(24-9-5-6-10-24)25(30)11-15-26-21(2)29/h3-4,7-8,22,24H,5-6,9-19H2,1-2H3,(H,26,29)
• InChIKey: LXAYEBYYZYSDQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-acetamido-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)propanamide
• IUPAC传统名: N-cyclopentyl-3-acetamido-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)propanamide
• 别名: N~3~-acetyl-N~1~-cyclopentyl-N~1~-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 16.02243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.40221605
• LogD (pH = 7.4): 1.0366915
• Log P: 2.9174578
• 摩尔折射率: 122.8533 cm^3
• 极化性: 47.65394 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -3.68
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 9