1-(oxolane-2-carbonyl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]piperidin-4-amine

• ChemBase编号: 863747
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(N1CCC(CC1)NCCN1Cc2c(CC1)cccc2)C1OCCC1
• Canonical SMILES: O=C(N1CCC(CC1)NCCN1CCc2c(C1)cccc2)C1CCCO1
• InChI: InChI=1S/C21H31N3O2/c25-21(20-6-3-15-26-20)24-12-8-19(9-13-24)22-10-14-23-11-7-17-4-1-2-5-18(17)16-23/h1-2,4-5,19-20,22H,3,6-16H2
• InChIKey: MPSKAQZTMYEVKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolane-2-carbonyl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]piperidin-4-amine
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(oxolane-2-carbonyl)piperidin-4-amine
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-1-(tetrahydrofuran-2-ylcarbonyl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.952457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5254388
• LogD (pH = 7.4): -1.2788264
• Log P: 1.2874603
• 摩尔折射率: 104.0967 cm^3
• 极化性: 40.63896 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.05
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5