1-(4-ethylpiperazin-1-yl)-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 794559
• 分子式: C29H42N4O2
• 平均质量: 478.66938
• 单一同位素质量: 478.3307766
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCOCC3)CCN(C2)Cc2c3c(ccc2)cccc3)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C29H42N4O2/c1-2-30-14-16-33(17-15-30)29(34)11-10-26-23-31(13-12-28(26)32-18-20-35-21-19-32)22-25-8-5-7-24-6-3-4-9-27(24)25/h3-9,26,28H,2,10-23H2,1H3/t26-,28+/m0/s1
• InChIKey: PJVIKWYIXBMEEE-XTEPFMGCSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propan-1-one
• 别名: 4-[(3S*,4R*)-3-[3-(4-ethyl-1-piperazinyl)-3-oxopropyl]-1-(1-naphthylmethyl)-4-piperidinyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.3050952
• LogD (pH = 7.4): 0.035618044
• Log P: 2.6049812
• 摩尔折射率: 143.2746 cm^3
• 极化性: 57.162235 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.22
• LOG S: 0.06
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6