1-{3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl}-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 489765
• 分子式: C25H33N3O
• 平均质量: 391.54902
• 单一同位素质量: 391.26236269
• SMILES: N1(C(=O)CCc2cnccc2)CC(C2CCN(CC2)CCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)CCc1ccccc1)CCc1cccnc1
• InChI: InChI=1S/C25H33N3O/c29-25(9-8-22-7-4-14-26-19-22)28-18-13-24(20-28)23-11-16-27(17-12-23)15-10-21-5-2-1-3-6-21/h1-7,14,19,23-24H,8-13,15-18,20H2
• InChIKey: XGUVLYXYXZAWLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl}-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-{3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl}-3-(pyridin-3-yl)propan-1-one
• 别名: 3-(3-oxo-3-{3-[1-(2-phenylethyl)-4-piperidinyl]-1-pyrrolidinyl}propyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2439772
• LogD (pH = 7.4): 1.1198016
• Log P: 3.236896
• 摩尔折射率: 118.48 cm^3
• 极化性: 46.03171 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.37
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7