1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[(3S,4R)-1-(2-methylpropyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-one

• ChemBase编号: 334215
• 分子式: C27H44N4O3
• 平均质量: 472.66326
• 单一同位素质量: 472.34134129
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCOCC3)CCN(C2)CC(C)C)CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)CC(C)C
• InChI: InChI=1S/C27H44N4O3/c1-22(2)20-28-10-9-26(30-15-17-34-18-16-30)23(21-28)7-8-27(32)31-13-11-29(12-14-31)24-5-4-6-25(19-24)33-3/h4-6,19,22-23,26H,7-18,20-21H2,1-3H3/t23-,26+/m0/s1
• InChIKey: JWVVMNAHAKQMKB-JYFHCDHNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[(3S,4R)-1-(2-methylpropyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[(3S,4R)-1-(2-methylpropyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-one
• 别名: 4-((3S*,4R*)-1-isobutyl-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): -1.5689908
• LogD (pH = 7.4): 0.06146228
• Log P: 2.5119755
• 摩尔折射率: 138.1691 cm^3
• 极化性: 53.585815 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -1.25
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 6