N-[(1R,3R)-3-aminocyclopentyl]-3-[2-oxo-2-(piperidin-1-yl)ethoxy]benzamide

• ChemBase编号: 669306
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(N[C@H]1C[C@H](N)CC1)c1cc(OCC(=O)N2CCCCC2)ccc1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1cccc(c1)OCC(=O)N1CCCCC1
• InChI: InChI=1S/C19H27N3O3/c20-15-7-8-16(12-15)21-19(24)14-5-4-6-17(11-14)25-13-18(23)22-9-2-1-3-10-22/h4-6,11,15-16H,1-3,7-10,12-13,20H2,(H,21,24)/t15-,16-/m1/s1
• InChIKey: RDGOZZHCPVYINN-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-3-[2-oxo-2-(piperidin-1-yl)ethoxy]benzamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-3-[2-oxo-2-(piperidin-1-yl)ethoxy]benzamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-3-(2-oxo-2-piperidin-1-ylethoxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.68329
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3718204
• LogD (pH = 7.4): -1.8226796
• Log P: 0.6469574
• 摩尔折射率: 96.0351 cm^3
• 极化性: 37.220383 Å^3
• 极化表面积: 84.66 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: 2
• Log P: 0.24
• LOG S: -3.23
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5