1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]piperidin-4-amine

• ChemBase编号: 575732
• 分子式: C30H43N5O
• 平均质量: 489.69532
• 单一同位素质量: 489.34676102
• SMILES: N1(C(CN(C2CCN(c3ccc(C(=O)N4CCN(CC4)CC)cc3)CC2)C)Cc2c(C1)cccc2)C
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)N(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C30H43N5O/c1-4-33-17-19-35(20-18-33)30(36)24-9-11-28(12-10-24)34-15-13-27(14-16-34)32(3)23-29-21-25-7-5-6-8-26(25)22-31(29)2/h5-12,27,29H,4,13-23H2,1-3H3
• InChIKey: UTEZOVMLHPFUOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]piperidin-4-amine
• 别名: 1-{4-[(4-ethyl-1-piperazinyl)carbonyl]phenyl}-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7775582
• LogD (pH = 7.4): 0.8247501
• Log P: 3.452789
• 摩尔折射率: 151.2197 cm^3
• 极化性: 57.540794 Å^3
• 极化表面积: 33.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.78
• LOG S: -2.53
• 极化表面积: 33.27 Å^2
• 可自由旋转的化学键: 5