4-({3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl}methyl)pyridine

• ChemBase编号: 834037
• 分子式: C19H31N3
• 平均质量: 301.46954
• 单一同位素质量: 301.25179801
• SMILES: N1(CC(C2CCN(CC2)CC(C)C)CC1)Cc1ccncc1
• Canonical SMILES: CC(CN1CCC(CC1)C1CCN(C1)Cc1ccncc1)C
• InChI: InChI=1S/C19H31N3/c1-16(2)13-21-10-5-18(6-11-21)19-7-12-22(15-19)14-17-3-8-20-9-4-17/h3-4,8-9,16,18-19H,5-7,10-15H2,1-2H3
• InChIKey: DJRYZDFVYPXODF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl}methyl)pyridine
• IUPAC传统名: 4-({3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl}methyl)pyridine
• 别名: 4-{[3-(1-isobutyl-4-piperidinyl)-1-pyrrolidinyl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.008363
• LogD (pH = 7.4): -1.6124485
• Log P: 2.6867352
• 摩尔折射率: 93.8751 cm^3
• 极化性: 36.84728 Å^3
• 极化表面积: 19.37 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: 3.15
• LOG S: -2.12
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4