6-(4-{[2-(3-phenylpyrrolidin-1-yl)ethyl]amino}piperidin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 696369
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: N1(c2ncc(C#N)cc2)CCC(CC1)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC(CC1)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C23H29N5/c24-16-19-6-7-23(26-17-19)28-13-9-22(10-14-28)25-11-15-27-12-8-21(18-27)20-4-2-1-3-5-20/h1-7,17,21-22,25H,8-15,18H2
• InChIKey: DEYGTXHHUUQKBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{[2-(3-phenylpyrrolidin-1-yl)ethyl]amino}piperidin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 6-(4-{[2-(3-phenylpyrrolidin-1-yl)ethyl]amino}piperidin-1-yl)pyridine-3-carbonitrile
• 别名: 6-(4-{[2-(3-phenylpyrrolidin-1-yl)ethyl]amino}piperidin-1-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6356403
• LogD (pH = 7.4): 0.256866
• Log P: 2.8811479
• 摩尔折射率: 114.6479 cm^3
• 极化性: 43.79427 Å^3
• 极化表面积: 55.19 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: 1
• Log P: 3.1
• LOG S: -3.84
• 极化表面积: 55.19 Å^2
• 可自由旋转的化学键: 6