(cyclohex-3-en-1-ylmethyl)({[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl})amine

• ChemBase编号: 337902
• 分子式: C19H30N4
• 平均质量: 314.4683
• 单一同位素质量: 314.24704698
• SMILES: c1(N2CCN(CCC2)C)c(CNCC2CC=CCC2)cccn1
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNCC1CCC=CC1
• InChI: InChI=1S/C19H30N4/c1-22-11-6-12-23(14-13-22)19-18(9-5-10-21-19)16-20-15-17-7-3-2-4-8-17/h2-3,5,9-10,17,20H,4,6-8,11-16H2,1H3
• InChIKey: AXYDLHUSDKDTQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclohex-3-en-1-ylmethyl)({[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl})amine
• IUPAC传统名: (cyclohex-3-en-1-ylmethyl)({[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl})amine
• 别名: (3-cyclohexen-1-ylmethyl){[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.316322
• LogD (pH = 7.4): -0.42651257
• Log P: 2.6758645
• 摩尔折射率: 99.6683 cm^3
• 极化性: 37.732925 Å^3
• 极化表面积: 31.4 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: 1
• Log P: 2.67
• LOG S: -2.52
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 5