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

• ChemBase编号: 326522
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: c1(C2CN(C(=O)CN(C3CCCC3)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)CN(C1CCCC1)C)C
• InChI: InChI=1S/C20H35N5O/c1-22(2)13-14-24-12-10-21-20(24)17-7-6-11-25(15-17)19(26)16-23(3)18-8-4-5-9-18/h10,12,17-18H,4-9,11,13-16H2,1-3H3
• InChIKey: HYHHNAGEKXDGRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[cyclopentyl(methyl)amino]-1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[cyclopentyl(methyl)amino]-1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)ethanone
• 别名: N-[2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)-2-oxoethyl]-N-methylcyclopentanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.998599
• LogD (pH = 7.4): -1.2868848
• Log P: 1.3357891
• 摩尔折射率: 106.055 cm^3
• 极化性: 41.170784 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.16
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7