1-(3-acetylpiperidin-1-yl)-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one

• ChemBase编号: 769406
• 分子式: C22H30N6O2
• 平均质量: 410.5126
• 单一同位素质量: 410.24302423
• SMILES: c1(n(nnn1)CCCC(=O)N1CC(C(=O)C)CCC1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: CC(=O)C1CCCN(C1)C(=O)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H30N6O2/c1-17(29)19-8-4-11-27(15-19)22(30)9-5-12-28-21(23-24-25-28)16-26-13-10-18-6-2-3-7-20(18)14-26/h2-3,6-7,19H,4-5,8-16H2,1H3
• InChIKey: NCWQOZBHGWABLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-acetylpiperidin-1-yl)-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one
• IUPAC传统名: 1-(3-acetylpiperidin-1-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]butan-1-one
• 别名: 1-(1-{4-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]butanoyl}-3-piperidinyl)ethanone

理论计算性质

JChem

• Acid pKa: 19.242033
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.11981633
• LogD (pH = 7.4): 1.2044568
• Log P: 1.3343469
• 摩尔折射率: 128.2601 cm^3
• 极化性: 43.890522 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.14
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7