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

• ChemBase编号: 544705
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: N1(C(=O)CC=C)CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: C=CCC(=O)N1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H27N3O/c1-2-4-19(23)22-12-8-18(15-22)17-6-10-21(11-7-17)14-16-5-3-9-20-13-16/h2-3,5,9,13,17-18H,1,4,6-8,10-12,14-15H2
• InChIKey: MSDAMJUCRXADHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}but-3-en-1-one
• IUPAC传统名: 1-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}but-3-en-1-one
• 别名: 3-({4-[1-(3-butenoyl)-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): -1.4518905
• LogD (pH = 7.4): 0.27713978
• Log P: 1.5104427
• 摩尔折射率: 93.6741 cm^3
• 极化性: 36.25156 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: 1.06
• LOG S: -2.0
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5