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

• ChemBase编号: 366776
• 分子式: C18H35N3O
• 平均质量: 309.49
• 单一同位素质量: 309.27801276
• SMILES: N1(C(=O)CC2CCCC2)CC(N(CCCN(C)C)C)CCC1
• Canonical SMILES: CN(CCCN(C1CCCN(C1)C(=O)CC1CCCC1)C)C
• InChI: InChI=1S/C18H35N3O/c1-19(2)11-7-12-20(3)17-10-6-13-21(15-17)18(22)14-16-8-4-5-9-16/h16-17H,4-15H2,1-3H3
• InChIKey: UCAGABGPCRBITP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.51973
• LogD (pH = 7.4): -0.9085878
• Log P: 1.8374121
• 摩尔折射率: 93.5504 cm^3
• 极化性: 36.69389 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -0.88
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6