2-(cyclohex-1-en-1-yl)-1-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 474168
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: N1(C(=O)CC2=CCCCC2)CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)Cc1cccnc1)CC1=CCCCC1
• InChI: InChI=1S/C23H33N3O/c27-23(15-19-5-2-1-3-6-19)26-14-10-22(18-26)21-8-12-25(13-9-21)17-20-7-4-11-24-16-20/h4-5,7,11,16,21-22H,1-3,6,8-10,12-15,17-18H2
• InChIKey: WZPALWFCDLTIHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-1-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-1-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}ethanone
• 别名: 3-({4-[1-(1-cyclohexen-1-ylacetyl)-3-pyrrolidinyl]-1-piperidinyl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.39648318
• LogD (pH = 7.4): 1.3325474
• Log P: 2.5658505
• 摩尔折射率: 111.0294 cm^3
• 极化性: 42.895363 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.79
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5