2-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrrolidine-1-carboxamide

• ChemBase编号: 497095
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: N1(C(C(=O)N2CCC(Sc3cc(ccc3)C)CC2)CCC1)C(=O)N
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)C1CCCN1C(=O)N
• InChI: InChI=1S/C18H25N3O2S/c1-13-4-2-5-15(12-13)24-14-7-10-20(11-8-14)17(22)16-6-3-9-21(16)18(19)23/h2,4-5,12,14,16H,3,6-11H2,1H3,(H2,19,23)
• InChIKey: ULFUSJCEGQJSAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrrolidine-1-carboxamide
• IUPAC传统名: 2-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrrolidine-1-carboxamide
• 别名: 2-({4-[(3-methylphenyl)thio]-1-piperidinyl}carbonyl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.68773
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5636299
• LogD (pH = 7.4): 1.56363
• Log P: 1.56363
• 摩尔折射率: 97.342 cm^3
• 极化性: 37.494377 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.78
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 3