N-(cyclohexylmethyl)-2-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]acetamide

• ChemBase编号: 706232
• 分子式: C18H32N2O2
• 平均质量: 308.45888
• 单一同位素质量: 308.24637827
• SMILES: [C@@]1(C2CC2)([C@@H](CN(CC(=O)NCC2CCCCC2)CC1)C)O
• Canonical SMILES: O=C(CN1CC[C@@]([C@@H](C1)C)(O)C1CC1)NCC1CCCCC1
• InChI: InChI=1S/C18H32N2O2/c1-14-12-20(10-9-18(14,22)16-7-8-16)13-17(21)19-11-15-5-3-2-4-6-15/h14-16,22H,2-13H2,1H3,(H,19,21)/t14-,18+/m1/s1
• InChIKey: ZMDDDULANOBEQG-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-2-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]acetamide
• IUPAC传统名: N-(cyclohexylmethyl)-2-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]acetamide
• 别名: N-(cyclohexylmethyl)-2-[(3R*,4R*)-4-cyclopropyl-4-hydroxy-3-methyl-1-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.271046
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.43669716
• LogD (pH = 7.4): 1.2550399
• Log P: 1.7008986
• 摩尔折射率: 88.5089 cm^3
• 极化性: 35.0488 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.85
• LOG S: -3.88
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5