1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperazine

• ChemBase编号: 737765
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: C1(C(=O)N2CCCC2)CN(C2CCN(Cc3cnccc3)CC2)CCN1
• Canonical SMILES: O=C(N1CCCC1)C1NCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H31N5O/c26-20(24-9-1-2-10-24)19-16-25(13-8-22-19)18-5-11-23(12-6-18)15-17-4-3-7-21-14-17/h3-4,7,14,18-19,22H,1-2,5-6,8-13,15-16H2
• InChIKey: CACVVUTZBASEHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperazine
• IUPAC传统名: 1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperazine
• 别名: 1-[1-(3-pyridinylmethyl)-4-piperidinyl]-3-(1-pyrrolidinylcarbonyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.0580235
• LogD (pH = 7.4): -2.0118217
• Log P: -0.076005496
• 摩尔折射率: 103.6368 cm^3
• 极化性: 40.653263 Å^3
• 极化表面积: 51.71 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: 1
• Log P: 0.51
• LOG S: -0.94
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 4