3-cyclopentyl-1-{4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 771547
• 分子式: C23H39N3O3
• 平均质量: 405.57406
• 单一同位素质量: 405.29914212
• SMILES: C(=O)(N1CCOCC1)C1CCN(C2CCN(C(=O)CCC3CCCC3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCC(CC1)C(=O)N1CCOCC1)CCC1CCCC1
• InChI: InChI=1S/C23H39N3O3/c27-22(6-5-19-3-1-2-4-19)25-13-9-21(10-14-25)24-11-7-20(8-12-24)23(28)26-15-17-29-18-16-26/h19-21H,1-18H2
• InChIKey: TZHXFHRUKVJJMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-{4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-cyclopentyl-1-{4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• 别名: 1'-(3-cyclopentylpropanoyl)-4-(4-morpholinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0407627
• LogD (pH = 7.4): -0.5406912
• Log P: 1.2409934
• 摩尔折射率: 114.5597 cm^3
• 极化性: 44.816505 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 0.43
• LOG S: -1.52
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5