(1s,4s)-4-({methyl[2-(2-methylpiperidin-1-yl)ethyl]amino}methyl)cyclohexan-1-amine

• ChemBase编号: 580708
• 分子式: C16H33N3
• 平均质量: 267.45332
• 单一同位素质量: 267.26744807
• SMILES: N1(CCN(C[C@@H]2CC[C@H](N)CC2)C)C(C)CCCC1
• Canonical SMILES: CN(C[C@@H]1CC[C@@H](CC1)N)CCN1CCCCC1C
• InChI: InChI=1S/C16H33N3/c1-14-5-3-4-10-19(14)12-11-18(2)13-15-6-8-16(17)9-7-15/h14-16H,3-13,17H2,1-2H3/t14?,15-,16+
• InChIKey: IUGKTDODSVRAGY-MQVJKMGUSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-({methyl[2-(2-methylpiperidin-1-yl)ethyl]amino}methyl)cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-({methyl[2-(2-methylpiperidin-1-yl)ethyl]amino}methyl)cyclohexan-1-amine
• 别名: [(cis-4-aminocyclohexyl)methyl]methyl[2-(2-methylpiperidin-1-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.0874915
• LogD (pH = 7.4): -3.3214047
• Log P: 2.0964382
• 摩尔折射率: 83.64 cm^3
• 极化性: 33.36287 Å^3
• 极化表面积: 32.5 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: 2.57
• LOG S: -2.34
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 5