methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl){[5-(oxan-2-yl)thiophen-2-yl]methyl}amine

• ChemBase编号: 454180
• 分子式: C23H34N2O2S
• 平均质量: 402.59326
• 单一同位素质量: 402.23409934
• SMILES: s1c(ccc1CN(CC1CCN(Cc2oc(cc2)C)CC1)C)C1OCCCC1
• Canonical SMILES: CN(Cc1ccc(s1)C1CCCCO1)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C23H34N2O2S/c1-18-6-7-20(27-18)16-25-12-10-19(11-13-25)15-24(2)17-21-8-9-23(28-21)22-5-3-4-14-26-22/h6-9,19,22H,3-5,10-17H2,1-2H3
• InChIKey: AWMWBDQHGOCWFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl){[5-(oxan-2-yl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl){[5-(oxan-2-yl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-1-{1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.158663
• LogD (pH = 7.4): 0.89924437
• Log P: 4.2175612
• 摩尔折射率: 117.0763 cm^3
• 极化性: 45.26588 Å^3
• 极化表面积: 28.85 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: 4
• 质子供体: 0
• Log P: 4.13
• LOG S: -4.03
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 7