1-(cyclohexylmethyl)-5-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]piperidin-2-one

• ChemBase编号: 412403
• 分子式: C23H39N3O3
• 平均质量: 405.57406
• 单一同位素质量: 405.29914212
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CN3CCOCC3)CC2)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C23H39N3O3/c27-22-7-6-21(18-26(22)17-19-4-2-1-3-5-19)23(28)25-10-8-20(9-11-25)16-24-12-14-29-15-13-24/h19-21H,1-18H2
• InChIKey: LYMYVPSPJQURIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-5-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-5-{[4-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8490394
• LogD (pH = 7.4): 0.8953345
• Log P: 1.4908866
• 摩尔折射率: 114.5457 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: 2.42
• LOG S: -1.08
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5