N-cyclopropyl-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 360243
• 分子式: C19H29N3OS
• 平均质量: 347.51806
• 单一同位素质量: 347.20313356
• SMILES: n1c(sc2c1CCCC2)CN1CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H29N3OS/c23-18(20-15-8-9-15)10-7-14-4-3-11-22(12-14)13-19-21-16-5-1-2-6-17(16)24-19/h14-15H,1-13H2,(H,20,23)
• InChIKey: WFSIJGSAUMTTKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-cyclopropyl-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.3972645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5334008
• LogD (pH = 7.4): 2.2546024
• Log P: 2.771744
• 摩尔折射率: 97.5437 cm^3
• 极化性: 37.954723 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 2.19
• LOG S: -4.13
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6