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

• ChemBase编号: 840311
• 分子式: C18H30N2OS
• 平均质量: 322.5086
• 单一同位素质量: 322.20788459
• SMILES: c1(oc(cc1)C)CN1CCC(CN(C2CCSCC2)C)CC1
• Canonical SMILES: CN(C1CCSCC1)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C18H30N2OS/c1-15-3-4-18(21-15)14-20-9-5-16(6-10-20)13-19(2)17-7-11-22-12-8-17/h3-4,16-17H,5-14H2,1-2H3
• InChIKey: JOUFFXSJPMVEBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -3.9940236
• LogD (pH = 7.4): -1.8624814
• Log P: 2.5145175
• 摩尔折射率: 96.8635 cm^3
• 极化性: 37.56036 Å^3
• 极化表面积: 19.62 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: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -2.65
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 5