4-phenyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperidin-4-ol

• ChemBase编号: 617766
• 分子式: C20H25NOS
• 平均质量: 327.4836
• 单一同位素质量: 327.16568543
• SMILES: c1(c2c(sc1)CCCC2)CN1CCC(CC1)(c1ccccc1)O
• Canonical SMILES: OC1(CCN(CC1)Cc1csc2c1CCCC2)c1ccccc1
• InChI: InChI=1S/C20H25NOS/c22-20(17-6-2-1-3-7-17)10-12-21(13-11-20)14-16-15-23-19-9-5-4-8-18(16)19/h1-3,6-7,15,22H,4-5,8-14H2
• InChIKey: KFTNSVYTQYZUOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperidin-4-ol
• IUPAC传统名: 4-phenyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperidin-4-ol
• 别名: 4-phenyl-1-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.999139
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0964938
• LogD (pH = 7.4): 2.7322116
• Log P: 4.2460794
• 摩尔折射率: 97.3533 cm^3
• 极化性: 37.510075 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.16
• LOG S: -4.6
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 3