1-(morpholin-4-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]cyclohexane-1-carboxamide

• ChemBase编号: 593919
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C(=O)(C1(N2CCOCC2)CCCCC1)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(C1(CCCCC1)N1CCOCC1)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C22H34N4O2/c27-21(22(9-3-1-4-10-22)26-13-15-28-16-14-26)24-20-8-6-12-25(18-20)17-19-7-2-5-11-23-19/h2,5,7,11,20H,1,3-4,6,8-10,12-18H2,(H,24,27)
• InChIKey: KPVJPKVNASRUNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]cyclohexane-1-carboxamide
• IUPAC传统名: 1-(morpholin-4-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]cyclohexane-1-carboxamide
• 别名: 1-(4-morpholinyl)-N-[1-(2-pyridinylmethyl)-3-piperidinyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.270754
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19638345
• LogD (pH = 7.4): 1.8232212
• Log P: 1.9662851
• 摩尔折射率: 110.0839 cm^3
• 极化性: 43.500923 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -1.75
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5