N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(piperidin-1-yl)acetyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 687436
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)CN2CCCCC2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)CN1CCCCC1
• InChI: InChI=1S/C20H29N3O2/c1-15-6-8-17(9-7-15)18-12-23(13-19(18)21-16(2)24)20(25)14-22-10-4-3-5-11-22/h6-9,18-19H,3-5,10-14H2,1-2H3,(H,21,24)/t18-,19+/m0/s1
• InChIKey: LMRARQNXTGSEKB-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(piperidin-1-yl)acetyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(piperidin-1-yl)acetyl]pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(4-methylphenyl)-1-(1-piperidinylacetyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.894241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0492188
• LogD (pH = 7.4): 0.6878765
• Log P: 1.255542
• 摩尔折射率: 99.3431 cm^3
• 极化性: 38.51651 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.52
• LOG S: -3.86
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4