N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)oxan-4-amine

• ChemBase编号: 693450
• 分子式: C23H37N3O
• 平均质量: 371.55938
• 单一同位素质量: 371.29366282
• SMILES: N1(CC(CN(Cc2cnccc2)C2CCOCC2)CCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)N1CCCC(C1)CN(C1CCOCC1)Cc1cccnc1
• InChI: InChI=1S/C23H37N3O/c1-2-8-22(9-3-1)25-13-5-7-21(18-25)19-26(23-10-14-27-15-11-23)17-20-6-4-12-24-16-20/h4,6,12,16,21-23H,1-3,5,7-11,13-15,17-19H2
• InChIKey: ZUQVMONAYYMXOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)oxan-4-amine
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)oxan-4-amine
• 别名: N-[(1-cyclohexyl-3-piperidinyl)methyl]-N-(3-pyridinylmethyl)tetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0702164
• LogD (pH = 7.4): -0.84796214
• Log P: 2.9863904
• 摩尔折射率: 112.1038 cm^3
• 极化性: 44.155743 Å^3
• 极化表面积: 28.6 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: 3.36
• LOG S: -1.95
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6