(3S)-1-({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-N,N-dimethylazepan-3-amine

• ChemBase编号: 455938
• 分子式: C23H40N4
• 平均质量: 372.5905
• 单一同位素质量: 372.3252973
• SMILES: N1(Cc2cc(c(cc2C)C)CN2CCN(CC2)C)C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN1CCN(CC1)Cc1cc(CN2CCCC[C@@H](C2)N(C)C)c(cc1C)C
• InChI: InChI=1S/C23H40N4/c1-19-14-20(2)22(15-21(19)16-26-12-10-25(5)11-13-26)17-27-9-7-6-8-23(18-27)24(3)4/h14-15,23H,6-13,16-18H2,1-5H3/t23-/m0/s1
• InChIKey: HJUOUEVTKVDRIQ-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-N,N-dimethylazepan-3-amine
• IUPAC传统名: (3S)-1-({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-N,N-dimethylazepan-3-amine
• 别名: (3S)-1-{2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]benzyl}-N,N-dimethylazepan-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3130116
• LogD (pH = 7.4): -0.01666998
• Log P: 3.6587794
• 摩尔折射率: 119.1072 cm^3
• 极化性: 46.195522 Å^3
• 极化表面积: 12.96 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: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.8
• 极化表面积: 12.96 Å^2
• 可自由旋转的化学键: 5