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

• ChemBase编号: 705193
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CN2CCCCC2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)CN1CCCCC1
• InChI: InChI=1S/C20H29N3O3/c1-15(24)21-19-13-23(20(25)14-22-10-4-3-5-11-22)12-18(19)16-6-8-17(26-2)9-7-16/h6-9,18-19H,3-5,10-14H2,1-2H3,(H,21,24)/t18-,19+/m0/s1
• InChIKey: HMYIBDDJJSNTNS-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.639944
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.722682
• LogD (pH = 7.4): 0.014928548
• Log P: 0.58444935
• 摩尔折射率: 100.7651 cm^3
• 极化性: 39.273537 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.5
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5