3-{1-[3-(dimethylamino)benzoyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 516985
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C21H31N3O2/c1-22(2)19-9-5-8-18(15-19)21(26)24-14-6-7-17(16-24)10-11-20(25)23-12-3-4-13-23/h5,8-9,15,17H,3-4,6-7,10-14,16H2,1-2H3
• InChIKey: UMAVXZFHNXLOIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(dimethylamino)benzoyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[3-(dimethylamino)benzoyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: N,N-dimethyl-3-({3-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-piperidinyl}carbonyl)aniline

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 1.52
• LOG S: -3.71
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2

JChem

• LogD (pH = 5.5): 2.2024224
• LogD (pH = 7.4): 2.209631
• Log P: 2.2097237
• 摩尔折射率: 105.996 cm^3
• 极化性: 39.831116 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0