3-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase编号: 530434
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1C(=O)c2c(CC1C(=O)N1CCC(CC1)OCc1cnccc1)cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H23N3O3/c25-20-18-6-2-1-5-16(18)12-19(23-20)21(26)24-10-7-17(8-11-24)27-14-15-4-3-9-22-13-15/h1-6,9,13,17,19H,7-8,10-12,14H2,(H,23,25)
• InChIKey: FIZSRKSJTWYUSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC传统名: 3-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-3,4-dihydro-2H-isoquinolin-1-one
• 别名: 3-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-3,4-dihydro-1(2H)-isoquinolinone

理论计算性质

JChem

• Acid pKa: 14.792685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8256374
• LogD (pH = 7.4): 0.8849612
• Log P: 0.8857866
• 摩尔折射率: 101.7194 cm^3
• 极化性: 38.873585 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.21
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4