N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-4-phenylbutanamide

• ChemBase编号: 732925
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N([C@@H]1[C@H](NC2CCN(CC2)CC)CC1)C(=O)CCCc1ccccc1
• Canonical SMILES: CCN1CCC(CC1)N[C@@H]1CC[C@@H]1NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C21H33N3O/c1-2-24-15-13-18(14-16-24)22-19-11-12-20(19)23-21(25)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,18-20,22H,2,6,9-16H2,1H3,(H,23,25)/t19-,20+/m1/s1
• InChIKey: JGVHKQNKMAOQGI-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-4-phenylbutanamide
• IUPAC传统名: N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-4-phenylbutanamide
• 别名: N-{(1S*,2R*)-2-[(1-ethyl-4-piperidinyl)amino]cyclobutyl}-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 16.070562
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.7467065
• LogD (pH = 7.4): -0.3560174
• Log P: 2.4614072
• 摩尔折射率: 103.092 cm^3
• 极化性: 40.777782 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.71
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8