N-cyclopentyl-3-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]propanamide

• ChemBase编号: 511077
• 分子式: C15H28N2O2
• 平均质量: 268.39502
• 单一同位素质量: 268.21507815
• SMILES: [C@@]1([C@@H](CN(CCC(=O)NC2CCCC2)CC1)C)(O)C
• Canonical SMILES: O=C(NC1CCCC1)CCN1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C15H28N2O2/c1-12-11-17(10-8-15(12,2)19)9-7-14(18)16-13-5-3-4-6-13/h12-13,19H,3-11H2,1-2H3,(H,16,18)/t12-,15+/m1/s1
• InChIKey: FLLFHJUEPXJYNK-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]propanamide
• IUPAC传统名: N-cyclopentyl-3-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]propanamide
• 别名: N-cyclopentyl-3-[(3R*,4S*)-4-hydroxy-3,4-dimethyl-1-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.698424
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.559691
• LogD (pH = 7.4): -1.1111023
• Log P: 0.75456065
• 摩尔折射率: 76.6831 cm^3
• 极化性: 30.253265 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.06
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4