3-({4-[3-(3,3-diethylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 486922
• 分子式: C25H40N4O
• 平均质量: 412.6113
• 单一同位素质量: 412.32021192
• SMILES: N1(C(=O)C2CN(C3CCN(Cc4cnccc4)CC3)CCC2)CC(CC1)(CC)CC
• Canonical SMILES: CCC1(CC)CCN(C1)C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C25H40N4O/c1-3-25(4-2)11-16-29(20-25)24(30)22-8-6-13-28(19-22)23-9-14-27(15-10-23)18-21-7-5-12-26-17-21/h5,7,12,17,22-23H,3-4,6,8-11,13-16,18-20H2,1-2H3
• InChIKey: LOHCNZQMOTXGAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[3-(3,3-diethylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 3-({4-[3-(3,3-diethylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• 别名: 3-[(3,3-diethylpyrrolidin-1-yl)carbonyl]-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9701593
• LogD (pH = 7.4): -0.043500897
• Log P: 2.6311123
• 摩尔折射率: 123.3511 cm^3
• 极化性: 48.346775 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.85
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6