1-(2-methylphenyl)-4-(piperidin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 437010
• 分子式: C18H29N3
• 平均质量: 287.44296
• 单一同位素质量: 287.23614794
• SMILES: N1(c2c(C)cccc2)CCN(CC2CNCCC2)CCC1
• Canonical SMILES: Cc1ccccc1N1CCCN(CC1)CC1CCCNC1
• InChI: InChI=1S/C18H29N3/c1-16-6-2-3-8-18(16)21-11-5-10-20(12-13-21)15-17-7-4-9-19-14-17/h2-3,6,8,17,19H,4-5,7,9-15H2,1H3
• InChIKey: NTEBIMNUANLZEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-(piperidin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(2-methylphenyl)-4-(piperidin-3-ylmethyl)-1,4-diazepane
• 别名: 1-(2-methylphenyl)-4-(3-piperidinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2921062
• LogD (pH = 7.4): -1.1565676
• Log P: 2.647706
• 摩尔折射率: 91.3189 cm^3
• 极化性: 35.129868 Å^3
• 极化表面积: 18.51 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: 2
• 质子供体: 1
• Log P: 3.01
• LOG S: -2.86
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 3