2,2-dimethyl-4-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine

• ChemBase编号: 848008
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N1(C(=O)C2CN(C3CCN(Cc4cnccc4)CC3)CCC2)CC(OCC1)(C)C
• Canonical SMILES: O=C(N1CCOC(C1)(C)C)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H36N4O2/c1-23(2)18-27(13-14-29-23)22(28)20-6-4-10-26(17-20)21-7-11-25(12-8-21)16-19-5-3-9-24-15-19/h3,5,9,15,20-21H,4,6-8,10-14,16-18H2,1-2H3
• InChIKey: JWFSIDUJSBITGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-4-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 2,2-dimethyl-4-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• 别名: 3-[(2,2-dimethylmorpholin-4-yl)carbonyl]-1'-(pyridin-3-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): -3.5294166
• LogD (pH = 7.4): -1.6027573
• Log P: 1.0718552
• 摩尔折射率: 115.8699 cm^3
• 极化性: 45.342163 Å^3
• 极化表面积: 48.91 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: 1.88
• LOG S: -2.43
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4