1-(4-{1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 776479
• 分子式: C23H35N5O2
• 平均质量: 413.5563
• 单一同位素质量: 413.27907539
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)N1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)C)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C23H35N5O2/c1-19(29)26-13-15-27(16-14-26)23(30)21-3-2-10-28(18-21)22-6-11-25(12-7-22)17-20-4-8-24-9-5-20/h4-5,8-9,21-22H,2-3,6-7,10-18H2,1H3
• InChIKey: KCBLDVSJCGJHTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}piperazin-1-yl)ethanone
• 别名: 3-[(4-acetylpiperazin-1-yl)carbonyl]-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.0236654
• LogD (pH = 7.4): -3.0359266
• Log P: -0.33278218
• 摩尔折射率: 118.0597 cm^3
• 极化性: 45.859066 Å^3
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.2
• LOG S: -2.4
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 4