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

• ChemBase编号: 842825
• 分子式: C21H33N3
• 平均质量: 327.50682
• 单一同位素质量: 327.26744807
• SMILES: N1(CC(C2CCN(Cc3cnccc3)CC2)CC1)CC1CCCC1
• Canonical SMILES: C1CCC(C1)CN1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H33N3/c1-2-5-18(4-1)15-24-13-9-21(17-24)20-7-11-23(12-8-20)16-19-6-3-10-22-14-19/h3,6,10,14,18,20-21H,1-2,4-5,7-9,11-13,15-17H2
• InChIKey: KNRNSQYLIVAZQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.1216795
• LogD (pH = 7.4): -1.1184447
• Log P: 3.1121466
• 摩尔折射率: 101.2749 cm^3
• 极化性: 39.800816 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.78
• LOG S: -2.76
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5