3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 509106
• 分子式: C30H41ClN4O3
• 平均质量: 541.12454
• 单一同位素质量: 540.28671887
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCOCC3)CCN(C2)Cc2ccc(Cl)cc2)CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C30H41ClN4O3/c1-37-28-4-2-3-27(21-28)33-13-15-35(16-14-33)30(36)10-7-25-23-32(22-24-5-8-26(31)9-6-24)12-11-29(25)34-17-19-38-20-18-34/h2-6,8-9,21,25,29H,7,10-20,22-23H2,1H3/t25-,29+/m0/s1
• InChIKey: GLAGHGLSTOANMH-ABYGYWHVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
• 别名: 4-((3S*,4R*)-1-(4-chlorobenzyl)-3-{3-[4-(3-methoxyphenyl)-1-piperazinyl]-3-oxopropyl}-4-piperidinyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.14219984
• LogD (pH = 7.4): 2.4734745
• Log P: 3.5961902
• 摩尔折射率: 153.8423 cm^3
• 极化性: 59.514256 Å^3
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.84
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 7