N-(pyridin-2-ylmethyl)-1-{1-[2-(pyrrolidin-1-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 492397
• 分子式: C23H35N5O2
• 平均质量: 413.5563
• 单一同位素质量: 413.27907539
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(C(=O)CN2CCCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)CN1CCCC1)NCc1ccccn1
• InChI: InChI=1S/C23H35N5O2/c29-22(18-26-11-3-4-12-26)27-14-8-21(9-15-27)28-13-5-6-19(17-28)23(30)25-16-20-7-1-2-10-24-20/h1-2,7,10,19,21H,3-6,8-9,11-18H2,(H,25,30)
• InChIKey: QNBJOTGOTLUNHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-2-ylmethyl)-1-{1-[2-(pyrrolidin-1-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-(pyridin-2-ylmethyl)-1-{1-[2-(pyrrolidin-1-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-(pyridin-2-ylmethyl)-1'-(pyrrolidin-1-ylacetyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.184984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.940192
• LogD (pH = 7.4): -2.8559434
• Log P: -0.024809977
• 摩尔折射率: 117.5607 cm^3
• 极化性: 45.860134 Å^3
• 极化表面积: 68.78 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: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.41
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 6