1-cyclopentyl-4-[(3,5-dichloropyridin-4-yl)methyl]-1,4-diazepane

• ChemBase编号: 746477
• 分子式: C16H23Cl2N3
• 平均质量: 328.27992
• 单一同位素质量: 327.12690311
• SMILES: c1(CN2CCN(C3CCCC3)CCC2)c(Cl)cncc1Cl
• Canonical SMILES: Clc1cncc(c1CN1CCCN(CC1)C1CCCC1)Cl
• InChI: InChI=1S/C16H23Cl2N3/c17-15-10-19-11-16(18)14(15)12-20-6-3-7-21(9-8-20)13-4-1-2-5-13/h10-11,13H,1-9,12H2
• InChIKey: ISIDCBOKXYTIEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[(3,5-dichloropyridin-4-yl)methyl]-1,4-diazepane
• IUPAC传统名: 1-cyclopentyl-4-[(3,5-dichloropyridin-4-yl)methyl]-1,4-diazepane
• 别名: 1-cyclopentyl-4-[(3,5-dichloro-4-pyridinyl)methyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.27292386
• LogD (pH = 7.4): 0.8048103
• Log P: 3.1668408
• 摩尔折射率: 89.3821 cm^3
• 极化性: 35.0553 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.37
• LOG S: -3.46
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3