3-(methylsulfanyl)-1-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one

• ChemBase编号: 581389
• 分子式: C19H29N3OS
• 平均质量: 347.51806
• 单一同位素质量: 347.20313356
• SMILES: N1(C(=O)CCSC)CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: CSCCC(=O)N1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H29N3OS/c1-24-12-7-19(23)22-11-6-18(15-22)17-4-9-21(10-5-17)14-16-3-2-8-20-13-16/h2-3,8,13,17-18H,4-7,9-12,14-15H2,1H3
• InChIKey: SJNCQFFNQNJCIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methylsulfanyl)-1-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one
• IUPAC传统名: 3-(methylsulfanyl)-1-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one
• 别名: 3-[(4-{1-[3-(methylthio)propanoyl]-3-pyrrolidinyl}-1-piperidinyl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2348638
• LogD (pH = 7.4): 0.49416655
• Log P: 1.7274696
• 摩尔折射率: 101.4833 cm^3
• 极化性: 39.547897 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.67
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5