1-[4-(2-methylphenyl)piperazin-1-yl]-3-[(3S,4R)-4-(morpholin-4-yl)-1-(pyridin-2-ylmethyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 486403
• 分子式: C29H41N5O2
• 平均质量: 491.66814
• 单一同位素质量: 491.32602558
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCOCC3)CCN(C2)Cc2ncccc2)CCN(c2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1C)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccccn1
• InChI: InChI=1S/C29H41N5O2/c1-24-6-2-3-8-27(24)32-14-16-34(17-15-32)29(35)10-9-25-22-31(23-26-7-4-5-12-30-26)13-11-28(25)33-18-20-36-21-19-33/h2-8,12,25,28H,9-11,13-23H2,1H3/t25-,28+/m0/s1
• InChIKey: QUHYQNUCTIAVTM-LBNVMWSVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methylphenyl)piperazin-1-yl]-3-[(3S,4R)-4-(morpholin-4-yl)-1-(pyridin-2-ylmethyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-[4-(2-methylphenyl)piperazin-1-yl]-3-[(3S,4R)-4-(morpholin-4-yl)-1-(pyridin-2-ylmethyl)piperidin-3-yl]propan-1-one
• 别名: 4-[(3S*,4R*)-3-{3-[4-(2-methylphenyl)-1-piperazinyl]-3-oxopropyl}-1-(2-pyridinylmethyl)-4-piperidinyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.43917495
• LogD (pH = 7.4): 1.7340921
• Log P: 2.5270376
• 摩尔折射率: 144.9364 cm^3
• 极化性: 56.006226 Å^3
• 极化表面积: 52.15 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: 0.89
• LOG S: -2.29
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7