1-{4-[(2-fluorophenyl)methyl]piperidin-1-yl}-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propan-1-one

• ChemBase编号: 457195
• 分子式: C21H29FN6O2
• 平均质量: 416.4923632
• 单一同位素质量: 416.23360242
• SMILES: c1(n(nnn1)CCC(=O)N1CCC(Cc2c(F)cccc2)CC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1F)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H29FN6O2/c22-19-4-2-1-3-18(19)15-17-5-8-27(9-6-17)21(29)7-10-28-20(23-24-25-28)16-26-11-13-30-14-12-26/h1-4,17H,5-16H2
• InChIKey: AKPCBRRCWIQYHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-fluorophenyl)methyl]piperidin-1-yl}-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propan-1-one
• IUPAC传统名: 1-{4-[(2-fluorophenyl)methyl]piperidin-1-yl}-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propan-1-one
• 别名: 4-[(1-{3-[4-(2-fluorobenzyl)-1-piperidinyl]-3-oxopropyl}-1H-tetrazol-5-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.310997
• LogD (pH = 7.4): 1.3619499
• Log P: 1.3626398
• 摩尔折射率: 124.4814 cm^3
• 极化性: 42.3799 Å^3
• 极化表面积: 76.38 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: 1.77
• LOG S: -1.51
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7