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

• ChemBase编号: 705394
• 分子式: C35H45N5O2
• 平均质量: 567.7641
• 单一同位素质量: 567.35732571
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCOCC3)CCN(C2)CC(c2ccccc2)c2ccccc2)CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CC[C@H]1CN(CC[C@H]1N1CCOCC1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H45N5O2/c41-35(40-21-19-39(20-22-40)34-13-7-8-17-36-34)15-14-31-27-37(18-16-33(31)38-23-25-42-26-24-38)28-32(29-9-3-1-4-10-29)30-11-5-2-6-12-30/h1-13,17,31-33H,14-16,18-28H2/t31-,33+/m0/s1
• InChIKey: FHFJSQFFTXIARQ-CQTOTRCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.69966453
• LogD (pH = 7.4): 1.5627683
• Log P: 4.3140397
• 摩尔折射率: 170.0525 cm^3
• 极化性: 65.61726 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.91
• LOG S: -2.96
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 9