4-(dimethylamino)-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 525508
• 分子式: C21H38N4O2
• 平均质量: 378.55202
• 单一同位素质量: 378.29947648
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CCCN(C)C)CC2)CCC1)N1CCCC1
• Canonical SMILES: CN(CCCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C21H38N4O2/c1-22(2)11-6-8-20(26)23-15-9-19(10-16-23)25-14-5-7-18(17-25)21(27)24-12-3-4-13-24/h18-19H,3-17H2,1-2H3
• InChIKey: RNIFYEXDHJSFQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4-(dimethylamino)-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}butan-1-one
• 别名: N,N-dimethyl-4-oxo-4-[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]butan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -6.6590524
• LogD (pH = 7.4): -4.179242
• Log P: 0.13626745
• 摩尔折射率: 109.9783 cm^3
• 极化性: 42.69072 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.97
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 6