1-[4-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 621068
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(C2CN(C(=O)C3CCN(C(=O)C)CC3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)C1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C20H33N5O2/c1-16(26)23-10-6-17(7-11-23)20(27)25-9-4-5-18(15-25)19-21-8-12-24(19)14-13-22(2)3/h8,12,17-18H,4-7,9-11,13-15H2,1-3H3
• InChIKey: RCLNTQBCSIHQHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)piperidin-1-yl]ethanone
• 别名: 2-(2-{1-[(1-acetylpiperidin-4-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

理论计算性质

Provided by Chembridge

• Log P: 0.07
• LOG S: -3.31
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 106.2103 cm^3
• 极化性: 40.86248 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6816754
• LogD (pH = 7.4): -1.7262005
• Log P: -0.1968911