1-[4-(pyridin-2-yl)piperazin-1-yl]-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 676061
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: N1(C(=O)CCC2CN(Cc3cnccc3)CCC2)CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C23H31N5O/c29-23(28-15-13-27(14-16-28)22-7-1-2-11-25-22)9-8-20-6-4-12-26(18-20)19-21-5-3-10-24-17-21/h1-3,5,7,10-11,17,20H,4,6,8-9,12-16,18-19H2
• InChIKey: AJIHVCICRLGSEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-2-yl)piperazin-1-yl]-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-[4-(pyridin-2-yl)piperazin-1-yl]-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propan-1-one
• 别名: 1-(2-pyridinyl)-4-{3-[1-(3-pyridinylmethyl)-3-piperidinyl]propanoyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5075082
• LogD (pH = 7.4): 1.0688219
• Log P: 2.236639
• 摩尔折射率: 116.2456 cm^3
• 极化性: 44.481747 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.68
• LOG S: -3.15
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6