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

• ChemBase编号: 341949
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1nn(cn1)CCCC(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCc2c(C1)cccc2)CCCn1cnnn1
• InChI: InChI=1S/C19H26N6O/c26-19(6-3-10-25-15-20-21-22-25)23-12-8-18(9-13-23)24-11-7-16-4-1-2-5-17(16)14-24/h1-2,4-5,15,18H,3,6-14H2
• InChIKey: HIWZZJISRGLDHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.379988
• LogD (pH = 7.4): -0.75823283
• Log P: 0.7879462
• 摩尔折射率: 114.0625 cm^3
• 极化性: 38.28672 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.31
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5