1-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-phenylethyl)piperidin-4-amine

• ChemBase编号: 447448
• 分子式: C18H26N4S
• 平均质量: 330.49084
• 单一同位素质量: 330.18781785
• SMILES: c1(nnc(s1)C)CN(C1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1nnc(s1)C)CCc1ccccc1
• InChI: InChI=1S/C18H26N4S/c1-15-19-20-18(23-15)14-22(17-9-11-21(2)12-10-17)13-8-16-6-4-3-5-7-16/h3-7,17H,8-14H2,1-2H3
• InChIKey: SPQIYZUHXDRNRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-phenylethyl)piperidin-4-amine
• IUPAC传统名: 1-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-phenylethyl)piperidin-4-amine
• 别名: 1-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-phenylethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9654211
• LogD (pH = 7.4): 0.30865037
• Log P: 1.9258603
• 摩尔折射率: 98.5183 cm^3
• 极化性: 37.417534 Å^3
• 极化表面积: 32.26 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: 2.78
• LOG S: -2.98
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6