N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(pyridin-3-ylmethyl)oxane-4-carboxamide

• ChemBase编号: 405109
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N(C(=O)C1CCOCC1)(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)C1CCOCC1
• InChI: InChI=1S/C23H35N3O2/c27-23(21-9-14-28-15-10-21)26(18-20-4-3-11-24-16-20)17-19-7-12-25(13-8-19)22-5-1-2-6-22/h3-4,11,16,19,21-22H,1-2,5-10,12-15,17-18H2
• InChIKey: XGEGUNBCZLTOGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(pyridin-3-ylmethyl)oxane-4-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(pyridin-3-ylmethyl)oxane-4-carboxamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-N-(3-pyridinylmethyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3398592
• LogD (pH = 7.4): -0.3146095
• Log P: 2.186979
• 摩尔折射率: 112.148 cm^3
• 极化性: 43.815536 Å^3
• 极化表面积: 45.67 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: 0.99
• LOG S: -2.04
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6