1-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidin-1-yl)-3-(2-methoxyphenyl)propan-1-one

• ChemBase编号: 333507
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1(C(=O)CCc2c(OC)cccc2)CC(N(CCCN(C)C)C)CCC1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCCC(C1)N(CCCN(C)C)C
• InChI: InChI=1S/C21H35N3O2/c1-22(2)14-8-15-23(3)19-10-7-16-24(17-19)21(25)13-12-18-9-5-6-11-20(18)26-4/h5-6,9,11,19H,7-8,10,12-17H2,1-4H3
• InChIKey: GCLFRYKWMPRJSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidin-1-yl)-3-(2-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidin-1-yl)-3-(2-methoxyphenyl)propan-1-one
• 别名: N-{1-[3-(2-methoxyphenyl)propanoyl]-3-piperidinyl}-N,N',N'-trimethyl-1,3-propanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2560277
• LogD (pH = 7.4): -0.6448856
• Log P: 2.1011143
• 摩尔折射率: 108.1602 cm^3
• 极化性: 42.168015 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -1.07
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7