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

• ChemBase编号: 441915
• 分子式: C13H24N2O2
• 平均质量: 240.34186
• 单一同位素质量: 240.18377802
• SMILES: [C@@]1([C@@H](CN(CCC(=O)NC2CC2)CC1)C)(O)C
• Canonical SMILES: O=C(NC1CC1)CCN1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C13H24N2O2/c1-10-9-15(8-6-13(10,2)17)7-5-12(16)14-11-3-4-11/h10-11,17H,3-9H2,1-2H3,(H,14,16)/t10-,13+/m1/s1
• InChIKey: BVIQSRLHPFUKBB-MFKMUULPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.694727
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.4488282
• LogD (pH = 7.4): -2.0002396
• Log P: -0.13457668
• 摩尔折射率: 67.4811 cm^3
• 极化性: 26.57363 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: -0.08
• LOG S: -2.19
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4