2-methyl-1-[4-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 371662
• 分子式: C22H30N2O2S
• 平均质量: 386.5508
• 单一同位素质量: 386.20279921
• SMILES: N1(C(=O)C(C)C)CCC(Oc2cc(CN(Cc3cscc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)C(C)C
• InChI: InChI=1S/C22H30N2O2S/c1-17(2)22(25)24-10-7-20(8-11-24)26-21-6-4-5-18(13-21)14-23(3)15-19-9-12-27-16-19/h4-6,9,12-13,16-17,20H,7-8,10-11,14-15H2,1-3H3
• InChIKey: BTVPSQTTXMVYDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[4-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 2-methyl-1-[4-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]propan-1-one
• 别名: 1-{3-[(1-isobutyryl-4-piperidinyl)oxy]phenyl}-N-methyl-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1837102
• LogD (pH = 7.4): 2.9564743
• Log P: 3.759109
• 摩尔折射率: 111.706 cm^3
• 极化性: 43.345737 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.37
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6