methyl[(3-{2-[4-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](thiophen-2-ylmethyl)amine

• ChemBase编号: 633614
• 分子式: C30H38N4O2S
• 平均质量: 518.71332
• 单一同位素质量: 518.27154748
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)C)N1CCN(CC1)CCOc1cc(CN(Cc2sccc2)C)ccc1
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)C1Cc2ccccc2CN1C
• InChI: InChI=1S/C30H38N4O2S/c1-31(23-28-11-6-18-37-28)21-24-7-5-10-27(19-24)36-17-16-33-12-14-34(15-13-33)30(35)29-20-25-8-3-4-9-26(25)22-32(29)2/h3-11,18-19,29H,12-17,20-23H2,1-2H3
• InChIKey: SOBGGWPIEZIFQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-{2-[4-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](thiophen-2-ylmethyl)amine
• IUPAC传统名: methyl[(3-{2-[4-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](thiophen-2-ylmethyl)amine
• 别名: N-methyl-1-[3-(2-{4-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)carbonyl]-1-piperazinyl}ethoxy)phenyl]-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0631627
• LogD (pH = 7.4): 3.0772011
• Log P: 4.3548007
• 摩尔折射率: 152.0033 cm^3
• 极化性: 58.955917 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.2
• LOG S: -1.85
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 9